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PUBCHEM-ZINC05752124

 MMsINC code: MMs03371358
Type: Ionized
Formula: C14H19N2+
SMILES:   [NH+]1(CC(CC1c1c2c([nH]c1)cccc2)C)C
InChI:   InChI=1/C14H18N2/c1-10-7-14(16(2)9-10)12-8-15-13-6-4-3-5-11(12)13/h3-6,8,10,14-15H,7,9H2,1-2H3/p+1/t10-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.32 g/mol  logS: -2.27599  SlogP: 1.859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132367  Sterimol/B1: 2.65006  Sterimol/B2: 2.99234  Sterimol/B3: 4.35793
  Sterimol/B4: 5.50489  Sterimol/L: 13.7101 
 
 Surface and Volume Properties
  Accessible surface: 448.027  Positive charged surface: 326.024  Negative charged surface: 117.628  Volume: 235.75
  Hydrophobic surface: 355.916  Hydrophilic surface: 92.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03371357
PUBCHEM-ZINC05752124