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COMGENEX-ZINC04717504

 MMsINC code: MMs01154921
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C26H29N5O/c1-19-9-8-12-21(17-19)27-26(32)31-16-13-23-22(18-31)25(30-14-6-3-7-15-30)29-24(28-23)20-10-4-2-5-11-20/h2,4-5,8-12,17H,3,6-7,13-16,18H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.48215  SlogP: 5.29889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639853  Sterimol/B1: 2.99198  Sterimol/B2: 5.1397  Sterimol/B3: 5.38168
  Sterimol/B4: 8.76075  Sterimol/L: 19.5392 
 
 Surface and Volume Properties
  Accessible surface: 737.695  Positive charged surface: 503.468  Negative charged surface: 228.742  Volume: 428.875
  Hydrophobic surface: 676.674  Hydrophilic surface: 61.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.