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CHEMBRIDGE-ZINC00467848

 MMsINC code: MMs00625557
Type: Neutral
Formula: C19H18N2O3
SMILES:   O(C)c1ccc(NC(=O)c2cc(OCC)nc3c2cccc3)cc1
InChI:   InChI=1/C19H18N2O3/c1-3-24-18-12-16(15-6-4-5-7-17(15)21-18)19(22)20-13-8-10-14(23-2)11-9-13/h4-12H,3H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.68264  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014824  Sterimol/B1: 2.02712  Sterimol/B2: 2.76114  Sterimol/B3: 2.93379
  Sterimol/B4: 10.1019  Sterimol/L: 18.1073 
 
 Surface and Volume Properties
  Accessible surface: 593.405  Positive charged surface: 386.496  Negative charged surface: 201.374  Volume: 311.875
  Hydrophobic surface: 503.477  Hydrophilic surface: 89.928
 
 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.