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CHEMBRIDGE-ZINC04977808

 MMsINC code: MMs00816693
Type: Tautomer
Formula: C17H22N4
SMILES:   n1cccnc1N1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C17H22N4/c1-2-15-4-6-16(7-5-15)14-20-10-12-21(13-11-20)17-18-8-3-9-19-17/h3-9H,2,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -3.62066  SlogP: 2.62757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652785  Sterimol/B1: 3.45902  Sterimol/B2: 3.66874  Sterimol/B3: 3.87747
  Sterimol/B4: 5.35974  Sterimol/L: 17.8631 
 
 Surface and Volume Properties
  Accessible surface: 557.065  Positive charged surface: 437.958  Negative charged surface: 119.106  Volume: 295.75
  Hydrophobic surface: 493.791  Hydrophilic surface: 63.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00816692
CHEMBRIDGE-ZINC04977808