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NCID-ZINC02022250

 MMsINC code: MMs02377656
Type: Tautomer
Formula: C11H19N
SMILES:   N1(CCCCC1)C1CCCC=C1
InChI:   InChI=1/C11H19N/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h3,7,11H,1-2,4-6,8-10H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.28 g/mol  logS: -1.49615  SlogP: 2.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940772  Sterimol/B1: 3.05319  Sterimol/B2: 3.08538  Sterimol/B3: 3.59422
  Sterimol/B4: 3.94071  Sterimol/L: 11.9674 
 
 Surface and Volume Properties
  Accessible surface: 381.202  Positive charged surface: 305.223  Negative charged surface: 75.9787  Volume: 189.375
  Hydrophobic surface: 352.954  Hydrophilic surface: 28.248
 
 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:


MMs02377655
NCID-ZINC02022250