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PUBCHEM-ZINC03024510

 MMsINC code: MMs02981745
Type: Ionized
Formula: C13H20N3O+
SMILES:   O=C(NCC[NH+]1CCCCC1)c1cccnc1
InChI:   InChI=1/C13H19N3O/c17-13(12-5-4-6-14-11-12)15-7-10-16-8-2-1-3-9-16/h4-6,11H,1-3,7-10H2,(H,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -0.90052  SlogP: -0.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053761  Sterimol/B1: 2.67451  Sterimol/B2: 2.95831  Sterimol/B3: 4.2127
  Sterimol/B4: 4.52058  Sterimol/L: 16.2949 
 
 Surface and Volume Properties
  Accessible surface: 491.136  Positive charged surface: 392.622  Negative charged surface: 98.5136  Volume: 246.75
  Hydrophobic surface: 405.897  Hydrophilic surface: 85.239
 
 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:


MMs02981744
PUBCHEM-ZINC03024510