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IFLAB-ZINC01462964

 MMsINC code: MMs01984598
Type: Tautomer
Formula: C10H17N
SMILES:   N=C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H17N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7,11H,4-6H2,1-3H3/b11-8-/t7-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.253 g/mol  logS: -2.28603  SlogP: 2.85237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.813977  Sterimol/B1: 2.11346  Sterimol/B2: 2.73656  Sterimol/B3: 5.34813
  Sterimol/B4: 5.62111  Sterimol/L: 8.38648 
 
 Surface and Volume Properties
  Accessible surface: 340.442  Positive charged surface: 234.54  Negative charged surface: 105.901  Volume: 173
  Hydrophobic surface: 244.502  Hydrophilic surface: 95.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01984596
IFLAB-ZINC01462964