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IBS-ZINC05206982

 MMsINC code: MMs01930268
Type: Neutral
Formula: C19H22N6O
SMILES:   o1cccc1Cn1c2ncnc(NCCCn3ccnc3)c2c(C)c1C
InChI:   InChI=1/C19H22N6O/c1-14-15(2)25(11-16-5-3-10-26-16)19-17(14)18(22-12-23-19)21-6-4-8-24-9-7-20-13-24/h3,5,7,9-10,12-13H,4,6,8,11H2,1-2H3,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=44.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.426 g/mol  logS: -4.3041  SlogP: 3.92094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623243  Sterimol/B1: 2.6703  Sterimol/B2: 3.3674  Sterimol/B3: 4.34549
  Sterimol/B4: 7.64552  Sterimol/L: 18.7447 
 
 Surface and Volume Properties
  Accessible surface: 635.201  Positive charged surface: 452.63  Negative charged surface: 176.766  Volume: 346.5
  Hydrophobic surface: 521.376  Hydrophilic surface: 113.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.