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IBS-ZINC02122330

 MMsINC code: MMs01790479
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc2c([nH]cc2C(N2CCC2=O)C(=O)Nc2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C23H25N3O3/c1-14(2)15-4-6-16(7-5-15)25-23(28)22(26-11-10-21(26)27)19-13-24-20-9-8-17(29-3)12-18(19)20/h4-9,12-14,22,24H,10-11H2,1-3H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.29685  SlogP: 4.3075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109504  Sterimol/B1: 3.4166  Sterimol/B2: 4.49679  Sterimol/B3: 6.05211
  Sterimol/B4: 8.7653  Sterimol/L: 15.1336 
 
 Surface and Volume Properties
  Accessible surface: 678.27  Positive charged surface: 388.263  Negative charged surface: 203.679  Volume: 386
  Hydrophobic surface: 528.174  Hydrophilic surface: 150.096
 
 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.