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ASINEX-ZINC01358298

 MMsINC code: MMs00245131
Type: Neutral
Formula: C17H19N3O2
SMILES:   O=C(Nc1ccc(nc1)NC(=O)CCC)Cc1ccccc1
InChI:   InChI=1/C17H19N3O2/c1-2-6-16(21)20-15-10-9-14(12-18-15)19-17(22)11-13-7-4-3-5-8-13/h3-5,7-10,12H,2,6,11H2,1H3,(H,19,22)(H,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.3959  SlogP: 3.00137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412509  Sterimol/B1: 3.31437  Sterimol/B2: 3.60426  Sterimol/B3: 4.07002
  Sterimol/B4: 4.47569  Sterimol/L: 19.6316 
 
 Surface and Volume Properties
  Accessible surface: 583.113  Positive charged surface: 402.895  Negative charged surface: 180.218  Volume: 295.25
  Hydrophobic surface: 461.687  Hydrophilic surface: 121.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.