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COMGENEX-ZINC06836399

 MMsINC code: MMs01215026
Type: Neutral
Formula: C24H28N2O3
SMILES:   O(C)c1cc(ccc1OC)C(CC(=O)NC1CC1)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C24H28N2O3/c1-4-15-6-5-7-18-20(14-25-24(15)18)19(13-23(27)26-17-9-10-17)16-8-11-21(28-2)22(12-16)29-3/h5-8,11-12,14,17,19,25H,4,9-10,13H2,1-3H3,(H,26,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -4.73559  SlogP: 4.54807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258051  Sterimol/B1: 2.23554  Sterimol/B2: 3.21541  Sterimol/B3: 6.31731
  Sterimol/B4: 12.7457  Sterimol/L: 15.8246 
 
 Surface and Volume Properties
  Accessible surface: 706.755  Positive charged surface: 513.109  Negative charged surface: 191.082  Volume: 399.375
  Hydrophobic surface: 561.801  Hydrophilic surface: 144.954
 
 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.