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ACDBLOCKS-ZINC03732345

 MMsINC code: MMs00001496
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCCC1c1ccc(cc1C)C
InChI:   InChI=1/C12H17N/c1-9-5-6-11(10(2)8-9)12-4-3-7-13-12/h5-6,8,12-13H,3-4,7H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.6256  SlogP: 2.82344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936586  Sterimol/B1: 2.99882  Sterimol/B2: 3.35917  Sterimol/B3: 3.38395
  Sterimol/B4: 5.21495  Sterimol/L: 11.9666 
 
 Surface and Volume Properties
  Accessible surface: 402.977  Positive charged surface: 287.479  Negative charged surface: 115.497  Volume: 199.875
  Hydrophobic surface: 380.28  Hydrophilic surface: 22.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00001495
ACDBLOCKS-ZINC03732345