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ENAMINE-ZINC04468611

 MMsINC code: MMs01539425
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(CCN1C(=O)C2(NC1=O)CCCc1c2cccc1)c1cc(ccc1)C
InChI:   InChI=1/C21H22N2O3/c1-15-6-4-9-17(14-15)26-13-12-23-19(24)21(22-20(23)25)11-5-8-16-7-2-3-10-18(16)21/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3,(H,22,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.02189  SlogP: 3.46889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123389  Sterimol/B1: 2.63556  Sterimol/B2: 4.62657  Sterimol/B3: 5.89031
  Sterimol/B4: 6.50585  Sterimol/L: 15.534 
 
 Surface and Volume Properties
  Accessible surface: 595.029  Positive charged surface: 374.01  Negative charged surface: 221.02  Volume: 339.75
  Hydrophobic surface: 519.133  Hydrophilic surface: 75.896
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.