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ASINEX-ZINC00608388

 MMsINC code: MMs00140468
Type: Neutral
Formula: C19H18N2O3
SMILES:   o1c2CCCCc2c2cc(OCC(=O)Nc3cccnc3)ccc12
InChI:   InChI=1/C19H18N2O3/c22-19(21-13-4-3-9-20-11-13)12-23-14-7-8-18-16(10-14)15-5-1-2-6-17(15)24-18/h3-4,7-11H,1-2,5-6,12H2,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.70769  SlogP: 3.72404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138426  Sterimol/B1: 2.35292  Sterimol/B2: 2.45995  Sterimol/B3: 3.62477
  Sterimol/B4: 6.82464  Sterimol/L: 19.8195 
 
 Surface and Volume Properties
  Accessible surface: 584.802  Positive charged surface: 417.903  Negative charged surface: 161.506  Volume: 308.125
  Hydrophobic surface: 502.746  Hydrophilic surface: 82.056
 
 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.