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PUBCHEM-ZINC00237962

 MMsINC code: MMs02643784
Type: Ionized
Formula: C15H23N3+2
SMILES:   [NH+]1(CC[NH+](CC1)CC)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H21N3/c1-2-17-7-9-18(10-8-17)12-13-11-16-15-6-4-3-5-14(13)15/h3-6,11,16H,2,7-10,12H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -1.87139  SlogP: -0.2624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104147  Sterimol/B1: 2.39696  Sterimol/B2: 3.0066  Sterimol/B3: 3.99835
  Sterimol/B4: 6.24842  Sterimol/L: 14.5744 
 
 Surface and Volume Properties
  Accessible surface: 503.316  Positive charged surface: 382.015  Negative charged surface: 118.533  Volume: 271.75
  Hydrophobic surface: 390.921  Hydrophilic surface: 112.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02643783
PUBCHEM-ZINC00237962