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CHEMDIV-ZINC00115860

 MMsINC code: MMs00833620
Type: Ionized
Formula: C19H23N4+
SMILES:   [NH+]1(CCN(CC1)Cc1ncccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C19H22N4/c1-2-7-19-18(6-1)16(13-21-19)14-22-9-11-23(12-10-22)15-17-5-3-4-8-20-17/h1-8,13,21H,9-12,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -2.23125  SlogP: 1.9964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942306  Sterimol/B1: 2.39817  Sterimol/B2: 2.56857  Sterimol/B3: 4.86808
  Sterimol/B4: 7.49053  Sterimol/L: 15.6703 
 
 Surface and Volume Properties
  Accessible surface: 584.635  Positive charged surface: 422.873  Negative charged surface: 158.91  Volume: 321.875
  Hydrophobic surface: 499.892  Hydrophilic surface: 84.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00833618
CHEMDIV-ZINC00115860