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PUBCHEM-ZINC06269942

 MMsINC code: MMs03650579
Type: Ionized
Formula: C19H21N4+
SMILES:   [NH+]1(CCNCC1)C(c1c2c(ncc1)cccc2)c1cccnc1
InChI:   InChI=1/C19H20N4/c1-2-6-18-16(5-1)17(7-9-22-18)19(15-4-3-8-21-14-15)23-12-10-20-11-13-23/h1-9,14,19-20H,10-13H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.405 g/mol  logS: -2.24602  SlogP: 1.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259645  Sterimol/B1: 2.45223  Sterimol/B2: 5.11575  Sterimol/B3: 6.74399
  Sterimol/B4: 6.88093  Sterimol/L: 13.7156 
 
 Surface and Volume Properties
  Accessible surface: 543.201  Positive charged surface: 405.195  Negative charged surface: 134.872  Volume: 315.25
  Hydrophobic surface: 460.847  Hydrophilic surface: 82.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03650578
PUBCHEM-ZINC06269942