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NCID-ZINC05662698

 MMsINC code: MMs02483696
Type: Tautomer
Formula: C36H38N6
SMILES:   n1c2c(cccc2)c(NCCCN2CCN(CC2)CCCNc2c3c(nc4c2cccc4)cccc3)c2c1c
ccc2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.742 g/mol  logS: -7.99074  SlogP: 7.0112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612436  Sterimol/B1: 2.44286  Sterimol/B2: 4.23616  Sterimol/B3: 6.89288
  Sterimol/B4: 8.88077  Sterimol/L: 25.8533 
 
 Surface and Volume Properties
  Accessible surface: 942.361  Positive charged surface: 620.522  Negative charged surface: 304.947  Volume: 568
  Hydrophobic surface: 853.988  Hydrophilic surface: 88.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02483695
NCID-ZINC05662698