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COMGENEX-ZINC04588336

 MMsINC code: MMs01149674
Type: Neutral
Formula: C24H35N3O
SMILES:   O=C(N(Cc1n(ccc1)Cc1ccccc1C)C1CCCCC1)NCCCC
InChI:   InChI=1/C24H35N3O/c1-3-4-16-25-24(28)27(22-13-6-5-7-14-22)19-23-15-10-17-26(23)18-21-12-9-8-11-20(21)2/h8-12,15,17,22H,3-7,13-14,16,18-19H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.564 g/mol  logS: -4.51355  SlogP: 6.02202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149354  Sterimol/B1: 2.86918  Sterimol/B2: 4.4349  Sterimol/B3: 4.7716
  Sterimol/B4: 9.37496  Sterimol/L: 17.0195 
 
 Surface and Volume Properties
  Accessible surface: 679.573  Positive charged surface: 468.355  Negative charged surface: 211.217  Volume: 412.625
  Hydrophobic surface: 615.093  Hydrophilic surface: 64.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.