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ENAMINE-ZINC04206611

 MMsINC code: MMs01534346
Type: Tautomer
Formula: C12H19N
SMILES:   NC(C(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C12H19N/c1-4-10-5-7-11(8-6-10)12(13)9(2)3/h5-9,12H,4,13H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.76969  SlogP: 3.00027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887764  Sterimol/B1: 2.67272  Sterimol/B2: 3.49434  Sterimol/B3: 3.50986
  Sterimol/B4: 3.97614  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 410.632  Positive charged surface: 280.113  Negative charged surface: 130.519  Volume: 208.125
  Hydrophobic surface: 306.636  Hydrophilic surface: 103.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01534345
ENAMINE-ZINC04206611