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PUBCHEM-ZINC06896877

 MMsINC code: MMs03894416
Type: Ionized
Formula: C14H18N3+
SMILES:   [NH+]1(CCNCC1)Cc1c2c(ncc1)cccc2
InChI:   InChI=1/C14H17N3/c1-2-4-14-13(3-1)12(5-6-16-14)11-17-9-7-15-8-10-17/h1-6,15H,7-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.319 g/mol  logS: -1.73626  SlogP: 0.4893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154148  Sterimol/B1: 2.55661  Sterimol/B2: 3.59177  Sterimol/B3: 3.89911
  Sterimol/B4: 7.49833  Sterimol/L: 12.3138 
 
 Surface and Volume Properties
  Accessible surface: 451.449  Positive charged surface: 344.829  Negative charged surface: 103.127  Volume: 240.875
  Hydrophobic surface: 383.131  Hydrophilic surface: 68.318
 
 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:


MMs03894415
PUBCHEM-ZINC06896877