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PUBCHEM-ZINC05413217

 MMsINC code: MMs03261194
Type: Neutral
Formula: C11H17N
SMILES:   N(CC1C2CC(C1)C=C2)C1CC1
InChI:   InChI=1/C11H17N/c1-2-9-5-8(1)6-10(9)7-12-11-3-4-11/h1-2,8-12H,3-7H2/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.264 g/mol  logS: -1.33309  SlogP: 1.9506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145994  Sterimol/B1: 2.94822  Sterimol/B2: 3.45172  Sterimol/B3: 3.95796
  Sterimol/B4: 4.34199  Sterimol/L: 11.939 
 
 Surface and Volume Properties
  Accessible surface: 392.255  Positive charged surface: 300.81  Negative charged surface: 91.445  Volume: 187.875
  Hydrophobic surface: 314.207  Hydrophilic surface: 78.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs03261195
PUBCHEM-ZINC05413217