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PUBCHEM-ZINC05331467

 MMsINC code: MMs03241768
Type: Ionized
Formula: C16H23N2+
SMILES:   [NH+]1(CCCC1)C1CCN2CCCc3c2c1ccc3
InChI:   InChI=1/C16H22N2/c1-2-10-17(9-1)15-8-12-18-11-4-6-13-5-3-7-14(15)16(13)18/h3,5,7,15H,1-2,4,6,8-12H2/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -2.44798  SlogP: 1.65817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163841  Sterimol/B1: 2.563  Sterimol/B2: 3.54278  Sterimol/B3: 4.02452
  Sterimol/B4: 7.37943  Sterimol/L: 12.5696 
 
 Surface and Volume Properties
  Accessible surface: 467.707  Positive charged surface: 380.138  Negative charged surface: 87.5684  Volume: 261.625
  Hydrophobic surface: 442.534  Hydrophilic surface: 25.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03241767
PUBCHEM-ZINC05331467