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ENAMINE-ZINC03534330

 MMsINC code: MMs01495433
Type: Neutral
Formula: C22H16N2O3
SMILES:   O=C1N(C(=O)c2c3c1cccc3ccc2)c1ccc(NC(=O)C2CC2)cc1
InChI:   InChI=1/C22H16N2O3/c25-20(14-7-8-14)23-15-9-11-16(12-10-15)24-21(26)17-5-1-3-13-4-2-6-18(19(13)17)22(24)27/h1-6,9-12,14H,7-8H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.381 g/mol  logS: -6.14742  SlogP: 3.9889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304493  Sterimol/B1: 2.63441  Sterimol/B2: 2.87855  Sterimol/B3: 4.29517
  Sterimol/B4: 7.15048  Sterimol/L: 18.7084 
 
 Surface and Volume Properties
  Accessible surface: 597.047  Positive charged surface: 329.653  Negative charged surface: 258.075  Volume: 333.75
  Hydrophobic surface: 452.503  Hydrophilic surface: 144.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.