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ASINEX-ZINC02023780

 MMsINC code: MMs00260618
Type: Ionized
Formula: C14H20ClN6O2+
SMILES:   Cl\C(=C\Cn1c2c(nc1N1CC[NH2+]CC1)N(C)C(=O)NC2=O)\C
InChI:   InChI=1/C14H19ClN6O2/c1-9(15)3-6-21-10-11(19(2)14(23)18-12(10)22)17-13(21)20-7-4-16-5-8-20/h3,16H,4-8H2,1-2H3,(H,18,22,23)/p+1/b9-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.32614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.807 g/mol  logS: -2.55887  SlogP: 0.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972469  Sterimol/B1: 2.34279  Sterimol/B2: 2.49937  Sterimol/B3: 4.35456
  Sterimol/B4: 9.99177  Sterimol/L: 13.365 
 
 Surface and Volume Properties
  Accessible surface: 545.266  Positive charged surface: 406.277  Negative charged surface: 138.989  Volume: 306.375
  Hydrophobic surface: 335.395  Hydrophilic surface: 209.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00260617
ASINEX-ZINC02023780