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ENAMINE-ZINC05781177

 MMsINC code: MMs01637853
Type: Ionized
Formula: C14H24NO+
SMILES:   OC(C[NH2+]C(C)(C)C)(C)c1ccc(cc1)C
InChI:   InChI=1/C14H23NO/c1-11-6-8-12(9-7-11)14(5,16)10-15-13(2,3)4/h6-9,15-16H,10H2,1-5H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -2.68121  SlogP: 1.87592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981188  Sterimol/B1: 2.71872  Sterimol/B2: 3.57168  Sterimol/B3: 3.8205
  Sterimol/B4: 5.44118  Sterimol/L: 14.7343 
 
 Surface and Volume Properties
  Accessible surface: 487.408  Positive charged surface: 333.065  Negative charged surface: 154.342  Volume: 253.625
  Hydrophobic surface: 390.876  Hydrophilic surface: 96.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs01637852
ENAMINE-ZINC05781177