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CHEMBRIDGE-ZINC04865660

 MMsINC code: MMs00804871
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C1N(C(=O)CC1NCc1c2c(ccc1)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C23H21N3O3/c1-15(27)25-18-9-11-19(12-10-18)26-22(28)13-21(23(26)29)24-14-17-7-4-6-16-5-2-3-8-20(16)17/h2-12,21,24H,13-14H2,1H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.52122  SlogP: 3.4863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542576  Sterimol/B1: 2.85242  Sterimol/B2: 4.17385  Sterimol/B3: 4.48119
  Sterimol/B4: 7.90817  Sterimol/L: 19.1054 
 
 Surface and Volume Properties
  Accessible surface: 658.207  Positive charged surface: 377.531  Negative charged surface: 270.104  Volume: 370.375
  Hydrophobic surface: 531.322  Hydrophilic surface: 126.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.