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ASINEX-ZINC04910266

 MMsINC code: MMs00403426
Type: Neutral
Formula: C20H28N6O
SMILES:   O=C(NC1CCN(CC1)Cc1nnnn1C1CCCC1)c1ccccc1C
InChI:   InChI=1/C20H28N6O/c1-15-6-2-5-9-18(15)20(27)21-16-10-12-25(13-11-16)14-19-22-23-24-26(19)17-7-3-4-8-17/h2,5-6,9,16-17H,3-4,7-8,10-14H2,1H3,(H,21,27)

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Potential Energy
Epot(MMFF94)=72.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -2.85543  SlogP: 2.85292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679875  Sterimol/B1: 2.37834  Sterimol/B2: 2.73237  Sterimol/B3: 5.42632
  Sterimol/B4: 7.68734  Sterimol/L: 17.9473 
 
 Surface and Volume Properties
  Accessible surface: 641.206  Positive charged surface: 419.893  Negative charged surface: 187.869  Volume: 365
  Hydrophobic surface: 574.48  Hydrophilic surface: 66.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00403427
ASINEX-ZINC04910266