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OTAVA-ZINC01933159

 MMsINC code: MMs02569205
Type: Neutral
Formula: C23H26NO3+
SMILES:   [o+]1c2c(cccc2)c(N2CC(CCC2)C)cc1-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C23H26NO3/c1-16-7-6-12-24(15-16)19-14-22(27-20-9-5-4-8-18(19)20)17-10-11-21(25-2)23(13-17)26-3/h4-5,8-11,13-14,16H,6-7,12,15H2,1-3H3/q+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -6.48373  SlogP: 5.6344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688734  Sterimol/B1: 2.43563  Sterimol/B2: 3.26928  Sterimol/B3: 6.06934
  Sterimol/B4: 9.75436  Sterimol/L: 15.3504 
 
 Surface and Volume Properties
  Accessible surface: 653.547  Positive charged surface: 479.463  Negative charged surface: 164.267  Volume: 366.75
  Hydrophobic surface: 590.832  Hydrophilic surface: 62.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.