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PUBCHEM-ZINC00308194

 MMsINC code: MMs02652337
Type: Neutral
Formula: C19H22N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)CC(C)=C)-c1ccccc1
InChI:   InChI=1/C19H22N6/c1-15(2)13-23-8-10-24(11-9-23)18-17-12-22-25(19(17)21-14-20-18)16-6-4-3-5-7-16/h3-7,12,14H,1,8-11,13H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -3.85141  SlogP: 2.5136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516464  Sterimol/B1: 2.30561  Sterimol/B2: 4.00683  Sterimol/B3: 5.36118
  Sterimol/B4: 5.59231  Sterimol/L: 18.9415 
 
 Surface and Volume Properties
  Accessible surface: 602.238  Positive charged surface: 430.919  Negative charged surface: 166.955  Volume: 333.75
  Hydrophobic surface: 492.276  Hydrophilic surface: 109.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02652338
PUBCHEM-ZINC00308194