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PUBCHEM-ZINC06694449

 MMsINC code: MMs03842546
Type: Neutral
Formula: C21H26N6O
SMILES:   O=C1N(C)C(=Cn2c1c(nc2)N/C(=N\C1CCCCC1)/Nc1ccccc1)C
InChI:   InChI=1/C21H26N6O/c1-15-13-27-14-22-19(18(27)20(28)26(15)2)25-21(23-16-9-5-3-6-10-16)24-17-11-7-4-8-12-17/h3,5-6,9-10,13-14,17H,4,7-8,11-12H2,1-2H3,(H2,23,24,25)

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Potential Energy
Epot(MMFF94)=53.7582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -4.31483  SlogP: 3.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053685  Sterimol/B1: 3.05106  Sterimol/B2: 3.68367  Sterimol/B3: 3.73649
  Sterimol/B4: 9.96492  Sterimol/L: 16.5757 
 
 Surface and Volume Properties
  Accessible surface: 668.887  Positive charged surface: 482.786  Negative charged surface: 186.1  Volume: 372
  Hydrophobic surface: 604.926  Hydrophilic surface: 63.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.