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AURORAFEINCHEMIE-ZINC03871453

 MMsINC code: MMs00457491
Type: Tautomer
Formula: C10H19N
SMILES:   NC1C2CC(CC2)C1C(C)C
InChI:   InChI=1/C10H19N/c1-6(2)9-7-3-4-8(5-7)10(9)11/h6-10H,3-5,11H2,1-2H3/t7-,8+,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.08498  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334013  Sterimol/B1: 3.17111  Sterimol/B2: 3.53913  Sterimol/B3: 3.55994
  Sterimol/B4: 4.55898  Sterimol/L: 9.18633 
 
 Surface and Volume Properties
  Accessible surface: 346.078  Positive charged surface: 275.551  Negative charged surface: 70.5267  Volume: 176.75
  Hydrophobic surface: 273.837  Hydrophilic surface: 72.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs00457490
AURORAFEINCHEMIE-ZINC03871453