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PUBCHEM-ZINC03716179

 MMsINC code: MMs03055428
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH2+]1CCN(CC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C14H22N2/c1-3-12(2)13-4-6-14(7-5-13)16-10-8-15-9-11-16/h4-7,12,15H,3,8-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -3.22326  SlogP: 1.5835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782763  Sterimol/B1: 2.15622  Sterimol/B2: 3.24883  Sterimol/B3: 4.11271
  Sterimol/B4: 4.64313  Sterimol/L: 14.6919 
 
 Surface and Volume Properties
  Accessible surface: 483.615  Positive charged surface: 393.729  Negative charged surface: 89.8869  Volume: 250.875
  Hydrophobic surface: 380.162  Hydrophilic surface: 103.453
 
 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:


MMs03055427
PUBCHEM-ZINC03716179