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CHEMBRIDGE-ZINC04706693

 MMsINC code: MMs00779169
Type: Neutral
Formula: C17H19N3
SMILES:   N(/N=C/c1ccc(N(C)C)cc1)=C(/C)\c1ccccc1
InChI:   InChI=1/C17H19N3/c1-14(16-7-5-4-6-8-16)19-18-13-15-9-11-17(12-10-15)20(2)3/h4-13H,1-3H3/b18-13+,19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -3.72647  SlogP: 3.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176637  Sterimol/B1: 2.54641  Sterimol/B2: 2.73745  Sterimol/B3: 2.92119
  Sterimol/B4: 7.50384  Sterimol/L: 15.129 
 
 Surface and Volume Properties
  Accessible surface: 532.072  Positive charged surface: 368.476  Negative charged surface: 163.595  Volume: 282
  Hydrophobic surface: 492.199  Hydrophilic surface: 39.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.