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AURORAFEINCHEMIE-ZINC04027134

 MMsINC code: MMs00462052
Type: Tautomer
Formula: C11H17N
SMILES:   N1C(CC=CC1CC=C)CC=C
InChI:   InChI=1/C11H17N/c1-3-6-10-8-5-9-11(12-10)7-4-2/h3-5,8,10-12H,1-2,6-7,9H2/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.27726  SlogP: 2.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203937  Sterimol/B1: 2.61104  Sterimol/B2: 3.28917  Sterimol/B3: 3.63531
  Sterimol/B4: 5.75722  Sterimol/L: 10.6541 
 
 Surface and Volume Properties
  Accessible surface: 383.305  Positive charged surface: 260.899  Negative charged surface: 122.406  Volume: 194.25
  Hydrophobic surface: 263.639  Hydrophilic surface: 119.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00462051
AURORAFEINCHEMIE-ZINC04027134