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PUBCHEM-ZINC05420449

 MMsINC code: MMs03263841
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(NC12CC3CC(C1)CC(C2)C3)CN1c2c(N(C)C1=N)cccc2
InChI:   InChI=1/C20H26N4O/c1-23-16-4-2-3-5-17(16)24(19(23)21)12-18(25)22-20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,21H,6-12H2,1H3,(H,22,25)/b21-19-/t13-,14+,15-,20-

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Potential Energy
Epot(MMFF94)=85.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -4.59438  SlogP: 2.96257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115833  Sterimol/B1: 2.50702  Sterimol/B2: 3.18531  Sterimol/B3: 4.89904
  Sterimol/B4: 7.60776  Sterimol/L: 14.8048 
 
 Surface and Volume Properties
  Accessible surface: 577.557  Positive charged surface: 442.318  Negative charged surface: 135.239  Volume: 332.625
  Hydrophobic surface: 502.218  Hydrophilic surface: 75.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.