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ENAMINE-ZINC03549112

 MMsINC code: MMs01502491
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(CCN1C(=O)C2(NC1=O)CCCc1c2cccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O3/c1-15-8-10-17(11-9-15)26-14-13-23-19(24)21(22-20(23)25)12-4-6-16-5-2-3-7-18(16)21/h2-3,5,7-11H,4,6,12-14H2,1H3,(H,22,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0498 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: 0.0612717  Sterimol/B1: 3.32302  Sterimol/B2: 3.84636  Sterimol/B3: 4.45389
  Sterimol/B4: 5.86141  Sterimol/L: 18.4206 
 
 Surface and Volume Properties
  Accessible surface: 610.343  Positive charged surface: 374.644  Negative charged surface: 235.699  Volume: 341
  Hydrophobic surface: 534.085  Hydrophilic surface: 76.258
 
 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.