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CHEMDIV-ZINC03018330

 MMsINC code: MMs00902595
Type: Neutral
Formula: C15H21N2+
SMILES:   [NH2+](Cc1c2c([nH]c1)cccc2)C1CCCCC1
InChI:   InChI=1/C15H20N2/c1-2-6-13(7-3-1)16-10-12-11-17-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16-17H,1-3,6-7,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.86203  SlogP: 2.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648915  Sterimol/B1: 2.51485  Sterimol/B2: 2.67668  Sterimol/B3: 3.90954
  Sterimol/B4: 6.5194  Sterimol/L: 15.0169 
 
 Surface and Volume Properties
  Accessible surface: 482.311  Positive charged surface: 347.945  Negative charged surface: 129.808  Volume: 254
  Hydrophobic surface: 415.824  Hydrophilic surface: 66.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00902596
CHEMDIV-ZINC03018330