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CHEMDIV-ZINC06721286

 MMsINC code: MMs01000815
Type: Ionized
Formula: C19H24N6+2
SMILES:   [NH3+]CCc1[nH]c2c(n1)cc(cc2)Cc1cc2nc([nH]c2cc1)CC[NH3+]
InChI:   InChI=1/C19H22N6/c20-7-5-18-22-14-3-1-12(10-16(14)24-18)9-13-2-4-15-17(11-13)25-19(23-15)6-8-21/h1-4,10-11H,5-9,20-21H2,(H,22,24)(H,23,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.443 g/mol  logS: -3.4083  SlogP: 0.59871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523033  Sterimol/B1: 2.96448  Sterimol/B2: 3.65661  Sterimol/B3: 4.38703
  Sterimol/B4: 6.48792  Sterimol/L: 21.075 
 
 Surface and Volume Properties
  Accessible surface: 653.651  Positive charged surface: 527.19  Negative charged surface: 126.461  Volume: 339.25
  Hydrophobic surface: 410.622  Hydrophilic surface: 243.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs01000812
CHEMDIV-ZINC06721286