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NCID-ZINC01662598

 MMsINC code: MMs02299328
Type: Tautomer
Formula: C12H24N2
SMILES:   N(CC1CC=CCC1CN(C)C)(C)C
InChI:   InChI=1/C12H24N2/c1-13(2)9-11-7-5-6-8-12(11)10-14(3)4/h5-6,11-12H,7-10H2,1-4H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.338 g/mol  logS: 0.04252  SlogP: 1.692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197984  Sterimol/B1: 2.43309  Sterimol/B2: 2.55953  Sterimol/B3: 4.20911
  Sterimol/B4: 7.33377  Sterimol/L: 12.0129 
 
 Surface and Volume Properties
  Accessible surface: 445.736  Positive charged surface: 402.323  Negative charged surface: 43.4129  Volume: 232.375
  Hydrophobic surface: 413.295  Hydrophilic surface: 32.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02299327
NCID-ZINC01662598