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IBS-ZINC06755539

 MMsINC code: MMs01967854
Type: Neutral
Formula: C17H22N4O
SMILES:   o1cccc1Cn1c2ncnc(NCCCC)c2c(C)c1C
InChI:   InChI=1/C17H22N4O/c1-4-5-8-18-16-15-12(2)13(3)21(17(15)20-11-19-16)10-14-7-6-9-22-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=38.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -4.85396  SlogP: 4.16784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667995  Sterimol/B1: 3.48163  Sterimol/B2: 4.16254  Sterimol/B3: 4.84042
  Sterimol/B4: 5.36629  Sterimol/L: 17.2278 
 
 Surface and Volume Properties
  Accessible surface: 577.033  Positive charged surface: 396.216  Negative charged surface: 175.281  Volume: 306.25
  Hydrophobic surface: 472.998  Hydrophilic surface: 104.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.