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ASINEX-ZINC04988680

 MMsINC code: MMs00424505
Type: Ionized
Formula: C12H20NO+
SMILES:   O(C)c1cc(C)c(cc1C(C)C)C[NH3+]
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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -2.74062  SlogP: 2.13532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14669  Sterimol/B1: 3.32817  Sterimol/B2: 3.52015  Sterimol/B3: 3.92264
  Sterimol/B4: 5.94154  Sterimol/L: 10.4937 
 
 Surface and Volume Properties
  Accessible surface: 443.955  Positive charged surface: 361.481  Negative charged surface: 82.4742  Volume: 220.625
  Hydrophobic surface: 331.1  Hydrophilic surface: 112.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00424504
ASINEX-ZINC04988680