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CHEMDIV-ZINC02119272

 MMsINC code: MMs00870868
Type: Tautomer
Formula: C13H25N
SMILES:   N1(CCCCC1)C(CCC=C(C)C)C
InChI:   InChI=1/C13H25N/c1-12(2)8-7-9-13(3)14-10-5-4-6-11-14/h8,13H,4-7,9-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.35 g/mol  logS: -2.43741  SlogP: 3.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149012  Sterimol/B1: 2.34459  Sterimol/B2: 2.89219  Sterimol/B3: 4.18525
  Sterimol/B4: 6.25833  Sterimol/L: 13.3526 
 
 Surface and Volume Properties
  Accessible surface: 461.246  Positive charged surface: 355.942  Negative charged surface: 105.304  Volume: 235
  Hydrophobic surface: 427.219  Hydrophilic surface: 34.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00870867
CHEMDIV-ZINC02119272