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ENAMINE-ZINC03469341

 MMsINC code: MMs01460718
Type: Neutral
Formula: C20H18N2O3
SMILES:   O(C(=O)c1ccc(-n2nc(cc2C)C)cc1)CC(=O)c1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-14-12-15(2)22(21-14)18-10-8-17(9-11-18)20(24)25-13-19(23)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.64655  SlogP: 3.52884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142387  Sterimol/B1: 2.16486  Sterimol/B2: 2.36504  Sterimol/B3: 3.83457
  Sterimol/B4: 6.5447  Sterimol/L: 20.84 
 
 Surface and Volume Properties
  Accessible surface: 619.187  Positive charged surface: 343.613  Negative charged surface: 275.575  Volume: 327.25
  Hydrophobic surface: 527.841  Hydrophilic surface: 91.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.