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CHEMBRIDGE-ZINC04977888

 MMsINC code: MMs00816749
Type: Tautomer
Formula: C17H22N4
SMILES:   n1cccnc1N1CCN(CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C17H22N4/c1-14-4-5-15(2)16(12-14)13-20-8-10-21(11-9-20)17-18-6-3-7-19-17/h3-7,12H,8-11,13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.391 g/mol  logS: -3.57936  SlogP: 2.68204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100823  Sterimol/B1: 2.12649  Sterimol/B2: 3.76002  Sterimol/B3: 4.07518
  Sterimol/B4: 7.20031  Sterimol/L: 15.751 
 
 Surface and Volume Properties
  Accessible surface: 543.92  Positive charged surface: 415.837  Negative charged surface: 128.083  Volume: 294.375
  Hydrophobic surface: 503.33  Hydrophilic surface: 40.59
 
 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:


MMs00816748
CHEMBRIDGE-ZINC04977888