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ASINEX-ZINC04988680

 MMsINC code: MMs00424504
Type: Neutral
Formula: C12H19NO
SMILES:   O(C)c1cc(C)c(cc1C(C)C)CN
InChI:   InChI=1/C12H19NO/c1-8(2)11-6-10(7-13)9(3)5-12(11)14-4/h5-6,8H,7,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.29 g/mol  logS: -2.76501  SlogP: 2.85212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147825  Sterimol/B1: 3.39417  Sterimol/B2: 3.83239  Sterimol/B3: 4.22429
  Sterimol/B4: 5.26527  Sterimol/L: 10.445 
 
 Surface and Volume Properties
  Accessible surface: 433.63  Positive charged surface: 339.712  Negative charged surface: 93.9174  Volume: 216.625
  Hydrophobic surface: 322.079  Hydrophilic surface: 111.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs00424505
ASINEX-ZINC04988680