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NCID-ZINC04900999

 MMsINC code: MMs02415345
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6973 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: 0.178388  Sterimol/B1: 3.1127  Sterimol/B2: 3.37024  Sterimol/B3: 3.67072
  Sterimol/B4: 4.01655  Sterimol/L: 11.5733 
 
 Surface and Volume Properties
  Accessible surface: 378.372  Positive charged surface: 307.721  Negative charged surface: 70.651  Volume: 190.125
  Hydrophobic surface: 355.391  Hydrophilic surface: 22.981
 
 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:


MMs02415344
NCID-ZINC04900999