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NCID-ZINC05662698

 MMsINC code: MMs02483697
Type: Ionized
Formula: C36H40N6+2
SMILES:   [NH+]1(CC[NH+](CC1)CCCNc1c2c(nc3c1cccc3)cccc2)CCCNc1c2c(nc3c
1cccc3)cccc2
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+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.758 g/mol  logS: -7.94196  SlogP: 4.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609142  Sterimol/B1: 2.4594  Sterimol/B2: 3.11444  Sterimol/B3: 7.00655
  Sterimol/B4: 8.04043  Sterimol/L: 26.3144 
 
 Surface and Volume Properties
  Accessible surface: 955.813  Positive charged surface: 647.64  Negative charged surface: 289.866  Volume: 580.25
  Hydrophobic surface: 822.529  Hydrophilic surface: 133.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02483695
NCID-ZINC05662698