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NANOSIN-ZINC04662014

 MMsINC code: MMs02209325
Type: Tautomer
Formula: C12H21N
SMILES:   NC1(C2CC3CC1CC(C2)C3)CC
InChI:   InChI=1/C12H21N/c1-2-12(13)10-4-8-3-9(6-10)7-11(12)5-8/h8-11H,2-7,13H2,1H3/t8-,9+,10-,11+,12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -2.51192  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.417995  Sterimol/B1: 3.47351  Sterimol/B2: 3.64913  Sterimol/B3: 4.10629
  Sterimol/B4: 4.3848  Sterimol/L: 10.1533 
 
 Surface and Volume Properties
  Accessible surface: 356.145  Positive charged surface: 285.786  Negative charged surface: 70.3597  Volume: 197.75
  Hydrophobic surface: 298.836  Hydrophilic surface: 57.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02209324
NANOSIN-ZINC04662014