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PUBCHEM-ZINC02019712

 MMsINC code: MMs02855311
Type: Neutral
Formula: C11H23N
SMILES:   N(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/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.312 g/mol  logS: -2.44266  SlogP: 3.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118903  Sterimol/B1: 3.40453  Sterimol/B2: 3.46549  Sterimol/B3: 3.48022
  Sterimol/B4: 5.10293  Sterimol/L: 13.3625 
 
 Surface and Volume Properties
  Accessible surface: 432.835  Positive charged surface: 339.634  Negative charged surface: 93.2013  Volume: 211.125
  Hydrophobic surface: 354.263  Hydrophilic surface: 78.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02855312
PUBCHEM-ZINC02019712