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ASINEX-ZINC00092849

 MMsINC code: MMs00073622
Type: Ionized
Formula: C20H27N4O+
SMILES:   OC(CN1c2c(N(CCC[NH+](C)C)C1=N)cccc2)c1ccccc1
InChI:   InChI=1/C20H26N4O/c1-22(2)13-8-14-23-17-11-6-7-12-18(17)24(20(23)21)15-19(25)16-9-4-3-5-10-16/h3-7,9-12,19,21,25H,8,13-15H2,1-2H3/p+1/b21-20-/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=63.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.23596  SlogP: 1.61147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410347  Sterimol/B1: 2.7954  Sterimol/B2: 3.43525  Sterimol/B3: 3.56081
  Sterimol/B4: 8.12921  Sterimol/L: 18.8476 
 
 Surface and Volume Properties
  Accessible surface: 633.854  Positive charged surface: 452.338  Negative charged surface: 181.516  Volume: 359.625
  Hydrophobic surface: 499.09  Hydrophilic surface: 134.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00073621
ASINEX-ZINC00092849