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ENAMINE-ZINC02618533

 MMsINC code: MMs01253878
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C(=O)c1c2CCCc2nc2c1cccc2)C(C(=O)c1c2c([nH]c1C)cccc2)C
InChI:   InChI=1/C25H22N2O3/c1-14-22(16-8-3-5-11-19(16)26-14)24(28)15(2)30-25(29)23-17-9-4-6-12-20(17)27-21-13-7-10-18(21)23/h3-6,8-9,11-12,15,26H,7,10,13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.95849  SlogP: 4.94136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033293  Sterimol/B1: 3.18481  Sterimol/B2: 3.27895  Sterimol/B3: 4.03295
  Sterimol/B4: 8.67988  Sterimol/L: 17.3323 
 
 Surface and Volume Properties
  Accessible surface: 660.604  Positive charged surface: 372.037  Negative charged surface: 280.267  Volume: 384.875
  Hydrophobic surface: 541.862  Hydrophilic surface: 118.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.