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COMGENEX-ZINC06837378

 MMsINC code: MMs01215693
Type: Neutral
Formula: C25H30N2O2
SMILES:   O1CCN(CC1)C(=O)CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H30N2O2/c1-25(2,3)19-10-8-18(9-11-19)21(16-24(28)27-12-14-29-15-13-27)22-17-26-23-7-5-4-6-20(22)23/h4-11,17,21,26H,12-16H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.61183  SlogP: 4.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117911  Sterimol/B1: 3.35825  Sterimol/B2: 4.9211  Sterimol/B3: 7.06033
  Sterimol/B4: 7.18932  Sterimol/L: 16.6883 
 
 Surface and Volume Properties
  Accessible surface: 686.156  Positive charged surface: 478.319  Negative charged surface: 205.305  Volume: 401.5
  Hydrophobic surface: 567.734  Hydrophilic surface: 118.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.