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IBS-ZINC05202873

 MMsINC code: MMs01929058
Type: Neutral
Formula: C20H23N6+
SMILES:   [NH+]1(CCN(CC1)C=1n2ncc(c2N=C(C)C=1C)-c1ccccc1)CC#N
InChI:   InChI=1/C20H22N6/c1-15-16(2)23-19-18(17-6-4-3-5-7-17)14-22-26(19)20(15)25-12-10-24(9-8-21)11-13-25/h3-7,14H,9-13H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=139.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.446 g/mol  logS: -4.00629  SlogP: 1.56868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503419  Sterimol/B1: 2.92747  Sterimol/B2: 3.35826  Sterimol/B3: 3.5147
  Sterimol/B4: 7.37926  Sterimol/L: 19.3593 
 
 Surface and Volume Properties
  Accessible surface: 619.396  Positive charged surface: 425.394  Negative charged surface: 194.002  Volume: 354.25
  Hydrophobic surface: 487.377  Hydrophilic surface: 132.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01929059
IBS-ZINC05202873