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KEYORGANICS-ZINC04091384

 MMsINC code: MMs02122266
Type: Neutral
Formula: C17H19N3O2
SMILES:   OC(=O)CN/C(=N\c1ccccc1)/NCc1ccc(cc1)C
InChI:   InChI=1/C17H19N3O2/c1-13-7-9-14(10-8-13)11-18-17(19-12-16(21)22)20-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,21,22)(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.358 g/mol  logS: -3.76062  SlogP: 2.71292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101803  Sterimol/B1: 3.60987  Sterimol/B2: 3.64547  Sterimol/B3: 4.38707
  Sterimol/B4: 7.74225  Sterimol/L: 15.6602 
 
 Surface and Volume Properties
  Accessible surface: 586.862  Positive charged surface: 363.106  Negative charged surface: 223.756  Volume: 298.625
  Hydrophobic surface: 456.935  Hydrophilic surface: 129.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02122267
KEYORGANICS-ZINC04091384