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PUBCHEM-ZINC01894220

 MMsINC code: MMs02828843
Type: Ionized
Formula: C15H20N3O+
SMILES:   O(CCC)c1nc2c([nH]cc2C=2CC[NH2+]CC=2)cc1
InChI:   InChI=1/C15H19N3O/c1-2-9-19-14-4-3-13-15(18-14)12(10-17-13)11-5-7-16-8-6-11/h3-5,10,16-17H,2,6-9H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.345 g/mol  logS: -1.53834  SlogP: 1.7022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500486  Sterimol/B1: 2.31759  Sterimol/B2: 3.02209  Sterimol/B3: 3.39292
  Sterimol/B4: 8.97422  Sterimol/L: 13.1352 
 
 Surface and Volume Properties
  Accessible surface: 521.829  Positive charged surface: 398.976  Negative charged surface: 122.852  Volume: 266
  Hydrophobic surface: 360.296  Hydrophilic surface: 161.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02828842
PUBCHEM-ZINC01894220