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ANALYTICONDISCOVERY-ZINC08297178

 MMsINC code: MMs00039740
Type: Neutral
Formula: C20H18N2O3
SMILES:   OC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)\C=C\c1ccccc1
InChI:   InChI=1/C20H18N2O3/c23-15-11-18-19(24)21-17-9-8-14(7-6-13-4-2-1-3-5-13)10-16(17)20(25)22(18)12-15/h1-10,15,18,23H,11-12H2,(H,21,24)/b7-6+/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.375 g/mol  logS: -4.7982  SlogP: 2.3845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289188  Sterimol/B1: 3.20867  Sterimol/B2: 3.36648  Sterimol/B3: 3.85162
  Sterimol/B4: 5.94914  Sterimol/L: 18.0281 
 
 Surface and Volume Properties
  Accessible surface: 586.923  Positive charged surface: 338.541  Negative charged surface: 248.382  Volume: 315.375
  Hydrophobic surface: 443.155  Hydrophilic surface: 143.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.