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PUBCHEM-ZINC02380270

 MMsINC code: MMs02885963
Type: Ionized
Formula: C14H17N2+
SMILES:   [NH2+](Cc1cccnc1)CCc1ccccc1
InChI:   InChI=1/C14H16N2/c1-2-5-13(6-3-1)8-10-16-12-14-7-4-9-15-11-14/h1-7,9,11,16H,8,10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.304 g/mol  logS: -1.67222  SlogP: 1.65407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371121  Sterimol/B1: 2.88602  Sterimol/B2: 3.37586  Sterimol/B3: 3.64091
  Sterimol/B4: 3.84413  Sterimol/L: 16.4776 
 
 Surface and Volume Properties
  Accessible surface: 477.267  Positive charged surface: 332.622  Negative charged surface: 144.645  Volume: 237.25
  Hydrophobic surface: 427.363  Hydrophilic surface: 49.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02885962
PUBCHEM-ZINC02380270