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OTAVA-ZINC01992088

 MMsINC code: MMs02578695
Type: Neutral
Formula: C22H25O2+
SMILES:   [o+]1c2c(ccc(c2)C)c(OCC)cc1-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H25O2/c1-6-23-20-14-19(24-21-13-15(2)7-12-18(20)21)16-8-10-17(11-9-16)22(3,4)5/h7-14H,6H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.44 g/mol  logS: -8.37073  SlogP: 6.38552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290419  Sterimol/B1: 2.41432  Sterimol/B2: 3.62309  Sterimol/B3: 3.62518
  Sterimol/B4: 10.91  Sterimol/L: 16.0345 
 
 Surface and Volume Properties
  Accessible surface: 616.304  Positive charged surface: 390.671  Negative charged surface: 214.813  Volume: 342.875
  Hydrophobic surface: 524.211  Hydrophilic surface: 92.093
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.