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COMGENEX-ZINC04805061

MMsINC code: MMs01163126

Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)Cc1ccc(OC)cc1
InChI:   InChI=1/C26H24N2O3/c1-30-21-9-6-18(7-10-21)14-26(29)28-16-20-8-11-23(24-12-13-27-17-25(20)24)19-4-3-5-22(15-19)31-2/h3-13,15,17H,14,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.50726  SlogP: 5.04427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245379  Sterimol/B1: 2.65185  Sterimol/B2: 3.34994  Sterimol/B3: 3.9586
  Sterimol/B4: 7.04756  Sterimol/L: 23.8306 
 
 Surface and Volume Properties
  Accessible surface: 734.081  Positive charged surface: 508.313  Negative charged surface: 211.313  Volume: 406.125
  Hydrophobic surface: 654.878  Hydrophilic surface: 79.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.