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CHEMBRIDGE-ZINC00993182

 MMsINC code: MMs00650619
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H24N2O3/c1-15-5-10-21-19(12-15)20(23(26)24-14-18-4-3-11-28-18)13-22(25-21)16-6-8-17(27-2)9-7-16/h5-10,12-13,18H,3-4,11,14H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.73405  SlogP: 4.12762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300041  Sterimol/B1: 2.38141  Sterimol/B2: 3.11699  Sterimol/B3: 3.53316
  Sterimol/B4: 12.9038  Sterimol/L: 15.4811 
 
 Surface and Volume Properties
  Accessible surface: 682.834  Positive charged surface: 457.428  Negative charged surface: 214.222  Volume: 369.75
  Hydrophobic surface: 611.132  Hydrophilic surface: 71.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.