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NCID-ZINC05662698

 MMsINC code: MMs02483695
Type: Neutral
Formula: C36H41N6+3
SMILES:   [nH+]1c2c(cccc2)c(NCCC[NH+]2CC[NH+](CC2)CCCNc2c3c(nc4c2cccc4
)cccc3)c2c1cccc2
InChI:   InChI=1/C36H38N6/c1-5-15-31-27(11-1)35(28-12-2-6-16-32(28)39-31)37-19-9-21-41-23-25-42(26-24-41)22-10-20-38-36-29-13-3-7-17-33(29)40-34-18-8-4-14-30(34)36/h1-8,11-18H,9-10,19-26H2,(H,37,39)(H,38,40)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.766 g/mol  logS: -7.91757  SlogP: 3.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594507  Sterimol/B1: 2.39265  Sterimol/B2: 4.42597  Sterimol/B3: 7.67368
  Sterimol/B4: 9.04131  Sterimol/L: 26.3571 
 
 Surface and Volume Properties
  Accessible surface: 963.289  Positive charged surface: 662.281  Negative charged surface: 281.543  Volume: 581.125
  Hydrophobic surface: 824.062  Hydrophilic surface: 139.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02483697
NCID-ZINC05662698


MMs02483696
NCID-ZINC05662698