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COMGENEX-ZINC06734048

 MMsINC code: MMs01196845
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCC(C)C)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H28N2O3/c1-4-16-6-5-7-18-20(13-26-24(16)18)19(11-23(27)25-12-15(2)3)17-8-9-21-22(10-17)29-14-28-21/h5-10,13,15,19,26H,4,11-12,14H2,1-3H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.7683  SlogP: 4.75317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110875  Sterimol/B1: 3.13464  Sterimol/B2: 4.36118  Sterimol/B3: 6.01441
  Sterimol/B4: 8.43618  Sterimol/L: 18.3333 
 
 Surface and Volume Properties
  Accessible surface: 702.756  Positive charged surface: 474.163  Negative charged surface: 223.187  Volume: 394.75
  Hydrophobic surface: 526.585  Hydrophilic surface: 176.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.