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NCID-ZINC01666146

 MMsINC code: MMs02302321
Type: Tautomer
Formula: C12H19N
SMILES:   N(CCCC)(CC#CC)CC#CC
InChI:   InChI=1/C12H19N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4,7,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -3.03073  SlogP: 2.13512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179469  Sterimol/B1: 2.27852  Sterimol/B2: 3.18737  Sterimol/B3: 3.79475
  Sterimol/B4: 8.92732  Sterimol/L: 13.5597 
 
 Surface and Volume Properties
  Accessible surface: 473.714  Positive charged surface: 315.334  Negative charged surface: 158.38  Volume: 218.75
  Hydrophobic surface: 363.576  Hydrophilic surface: 110.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02302320
NCID-ZINC01666146