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PUBCHEM-ZINC01996509

 MMsINC code: MMs02839500
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)=26.7215 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: 0.112334  Sterimol/B1: 2.32432  Sterimol/B2: 2.663  Sterimol/B3: 3.26329
  Sterimol/B4: 7.40526  Sterimol/L: 11.0712 
 
 Surface and Volume Properties
  Accessible surface: 410.339  Positive charged surface: 291.423  Negative charged surface: 118.916  Volume: 197.875
  Hydrophobic surface: 297.501  Hydrophilic surface: 112.838
 
 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


MMs02839501
PUBCHEM-ZINC01996509