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COMGENEX-ZINC04490596

 MMsINC code: MMs01141853
Type: Neutral
Formula: C26H24N2O2
SMILES:   O(C(=O)CCc1ccccc1)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C
InChI:   InChI=1/C26H24N2O2/c1-19-13-15-24(20(2)17-19)28-25(18-23(27-28)22-11-7-4-8-12-22)30-26(29)16-14-21-9-5-3-6-10-21/h3-13,15,17-18H,14,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=133.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.49 g/mol  logS: -6.93707  SlogP: 5.69431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607103  Sterimol/B1: 1.969  Sterimol/B2: 3.13966  Sterimol/B3: 4.39994
  Sterimol/B4: 13.8448  Sterimol/L: 18.5571 
 
 Surface and Volume Properties
  Accessible surface: 719.582  Positive charged surface: 406.774  Negative charged surface: 312.808  Volume: 402.75
  Hydrophobic surface: 686.236  Hydrophilic surface: 33.346
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.