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ASINEX-ZINC04850062

 MMsINC code: MMs00381021
Type: Neutral
Formula: C20H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(C(C)C)c2nnnn2C(C)(C)C)cc1
InChI:   InChI=1/C20H32N6O/c1-15(2)18(19-21-22-23-26(19)20(3,4)5)25-13-11-24(12-14-25)16-7-9-17(27-6)10-8-16/h7-10,15,18H,11-14H2,1-6H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=187.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.517 g/mol  logS: -2.56609  SlogP: 3.363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875815  Sterimol/B1: 2.31686  Sterimol/B2: 2.49446  Sterimol/B3: 6.53055
  Sterimol/B4: 7.68336  Sterimol/L: 17.9003 
 
 Surface and Volume Properties
  Accessible surface: 621.384  Positive charged surface: 420.901  Negative charged surface: 168.097  Volume: 378.875
  Hydrophobic surface: 500.429  Hydrophilic surface: 120.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00381022
ASINEX-ZINC04850062