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PUBCHEM-ZINC03609149

 MMsINC code: MMs03021201
Type: Ionized
Formula: C15H26N+
SMILES:   [NH+](CC(CCC(C)C)c1ccccc1)(C)C
InChI:   InChI=1/C15H25N/c1-13(2)10-11-15(12-16(3)4)14-8-6-5-7-9-14/h5-9,13,15H,10-12H2,1-4H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.38 g/mol  logS: -3.55606  SlogP: 2.3509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156606  Sterimol/B1: 3.66799  Sterimol/B2: 3.79727  Sterimol/B3: 4.3494
  Sterimol/B4: 6.05632  Sterimol/L: 12.8318 
 
 Surface and Volume Properties
  Accessible surface: 507.365  Positive charged surface: 395.244  Negative charged surface: 112.121  Volume: 269.875
  Hydrophobic surface: 424.26  Hydrophilic surface: 83.105
 
 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:


MMs03021200
PUBCHEM-ZINC03609149