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COMGENEX-ZINC06771736

MMsINC code: MMs01204735

Type: Neutral
Formula: C22H31N3O
SMILES:   O=C(N1CCCCC1)c1c(n(nc1CC(C)C)-c1ccccc1C)CC
InChI:   InChI=1/C22H31N3O/c1-5-19-21(22(26)24-13-9-6-10-14-24)18(15-16(2)3)23-25(19)20-12-8-7-11-17(20)4/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.5725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.51 g/mol  logS: -4.55431  SlogP: 4.56766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154318  Sterimol/B1: 2.06704  Sterimol/B2: 2.92476  Sterimol/B3: 6.73134
  Sterimol/B4: 8.33128  Sterimol/L: 15.53 
 
 Surface and Volume Properties
  Accessible surface: 619.796  Positive charged surface: 432.089  Negative charged surface: 187.707  Volume: 378.125
  Hydrophobic surface: 538.878  Hydrophilic surface: 80.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.