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PUBCHEM-ZINC03609166

 MMsINC code: MMs03021221
Type: Ionized
Formula: C13H18N+
SMILES:   [NH+](CC(CC#C)c1ccccc1)(C)C
InChI:   InChI=1/C13H17N/c1-4-8-13(11-14(2)3)12-9-6-5-7-10-12/h1,5-7,9-10,13H,8,11H2,2-3H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.294 g/mol  logS: -1.96854  SlogP: 0.938008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213969  Sterimol/B1: 2.41135  Sterimol/B2: 3.84904  Sterimol/B3: 4.85945
  Sterimol/B4: 5.76523  Sterimol/L: 12.3581 
 
 Surface and Volume Properties
  Accessible surface: 442.627  Positive charged surface: 307.906  Negative charged surface: 134.721  Volume: 226.75
  Hydrophobic surface: 380.958  Hydrophilic surface: 61.669
 
 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:


MMs03021220
PUBCHEM-ZINC03609166