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NCID-ZINC05849730

 MMsINC code: MMs02507569
Type: Tautomer
Formula: C10H19N
SMILES:   NC1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C10H19N/c1-6-8-4-7(5-9(8)11)10(6,2)3/h6-9H,4-5,11H2,1-3H3/t6-,7+,8+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.39843  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342975  Sterimol/B1: 2.37645  Sterimol/B2: 2.66143  Sterimol/B3: 4.16033
  Sterimol/B4: 5.96631  Sterimol/L: 9.77462 
 
 Surface and Volume Properties
  Accessible surface: 346.59  Positive charged surface: 264.935  Negative charged surface: 81.6551  Volume: 176.625
  Hydrophobic surface: 239.971  Hydrophilic surface: 106.619
 
 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:


MMs02507568
NCID-ZINC05849730