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CHEMBLOCK-ZINC00086078

 MMsINC code: MMs00495372
Type: Neutral
Formula: C12H16IN
SMILES:   IC(C#N)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H16IN/c13-11(7-14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11H,1-6H2/t8-,9+,10-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.171 g/mol  logS: -5.4939  SlogP: 3.94988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.499101  Sterimol/B1: 2.53959  Sterimol/B2: 3.86247  Sterimol/B3: 4.48627
  Sterimol/B4: 5.30746  Sterimol/L: 10.0145 
 
 Surface and Volume Properties
  Accessible surface: 391.129  Positive charged surface: 224.899  Negative charged surface: 166.23  Volume: 217.625
  Hydrophobic surface: 332.218  Hydrophilic surface: 58.911
 
 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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Ions/Tautomers related molecules: no related molecules available.