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NCID-ZINC04410881

 MMsINC code: MMs02385635
Type: Tautomer
Formula: C11H21N
SMILES:   N(CCCCCC)C1CCC=C1
InChI:   InChI=1/C11H21N/c1-2-3-4-7-10-12-11-8-5-6-9-11/h5,8,11-12H,2-4,6-7,9-10H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.72462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -2.17047  SlogP: 2.8749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544787  Sterimol/B1: 2.72316  Sterimol/B2: 3.29618  Sterimol/B3: 3.64617
  Sterimol/B4: 3.93291  Sterimol/L: 15.4657 
 
 Surface and Volume Properties
  Accessible surface: 439.775  Positive charged surface: 340.703  Negative charged surface: 99.0717  Volume: 205.875
  Hydrophobic surface: 367.092  Hydrophilic surface: 72.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02385634
NCID-ZINC04410881