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PUBCHEM-ZINC01996506

 MMsINC code: MMs02839496
Type: Neutral
Formula: C11H19N
SMILES:   N(C(CC1CCC=C1)C)CC=C
InChI:   InChI=1/C11H19N/c1-3-8-12-10(2)9-11-6-4-5-7-11/h3-4,6,10-12H,1,5,7-9H2,2H3/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -1.50442  SlogP: 2.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152706  Sterimol/B1: 2.12903  Sterimol/B2: 3.25102  Sterimol/B3: 3.89481
  Sterimol/B4: 7.06004  Sterimol/L: 11.9369 
 
 Surface and Volume Properties
  Accessible surface: 419.72  Positive charged surface: 291.183  Negative charged surface: 128.537  Volume: 198.875
  Hydrophobic surface: 296.074  Hydrophilic surface: 123.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02839497
PUBCHEM-ZINC01996506