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NCID-ZINC01731212

 MMsINC code: MMs02354117
Type: Tautomer
Formula: C11H21N
SMILES:   NC(CC=C(C)C)CC=C(C)C
InChI:   InChI=1/C11H21N/c1-9(2)5-7-11(12)8-6-10(3)4/h5-6,11H,7-8,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.9867  SlogP: 3.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105892  Sterimol/B1: 2.10284  Sterimol/B2: 3.33298  Sterimol/B3: 3.4035
  Sterimol/B4: 5.99918  Sterimol/L: 13.6233 
 
 Surface and Volume Properties
  Accessible surface: 435.756  Positive charged surface: 309.259  Negative charged surface: 126.497  Volume: 209.125
  Hydrophobic surface: 364.121  Hydrophilic surface: 71.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02354116
NCID-ZINC01731212