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PUBCHEM-ZINC02019712

 MMsINC code: MMs02855312
Type: Ionized
Formula: C11H24N+
SMILES:   [NH+](C(CCCCC)C)(C)C1CC1
InChI:   InChI=1/C11H23N/c1-4-5-6-7-10(2)12(3)11-8-9-11/h10-11H,4-9H2,1-3H3/p+1/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -2.41827  SlogP: 1.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129041  Sterimol/B1: 3.52661  Sterimol/B2: 3.55873  Sterimol/B3: 3.81245
  Sterimol/B4: 4.94105  Sterimol/L: 13.0587 
 
 Surface and Volume Properties
  Accessible surface: 440.948  Positive charged surface: 356.621  Negative charged surface: 84.3265  Volume: 217.875
  Hydrophobic surface: 348.437  Hydrophilic surface: 92.511
 
 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:


MMs02855311
PUBCHEM-ZINC02019712