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COMGENEX-ZINC06835013

 MMsINC code: MMs01213928
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NCCOC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C23H28N2O3/c1-4-16-7-6-10-19-21(15-25-23(16)19)20(14-22(26)24-11-12-27-2)17-8-5-9-18(13-17)28-3/h5-10,13,15,20,25H,4,11-12,14H2,1-3H3,(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.27547  SlogP: 4.02347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128305  Sterimol/B1: 3.52378  Sterimol/B2: 3.60588  Sterimol/B3: 6.05825
  Sterimol/B4: 10.6776  Sterimol/L: 17.5868 
 
 Surface and Volume Properties
  Accessible surface: 703.018  Positive charged surface: 521.144  Negative charged surface: 177.72  Volume: 387.125
  Hydrophobic surface: 601.76  Hydrophilic surface: 101.258
 
 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.