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IBS-ZINC01280381

 MMsINC code: MMs01765926
Type: Neutral
Formula: C23H28NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)Cc1ccc(OC)cc1)c2OC
InChI:   InChI=1/C23H28NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)19(24)13-17(25)11-15-5-7-18(26-3)8-6-15/h5-8,12,19H,9-11,13-14H2,1-4H3/q+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -3.40832  SlogP: 3.40344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.281808  Sterimol/B1: 3.49921  Sterimol/B2: 4.07775  Sterimol/B3: 5.84895
  Sterimol/B4: 9.36355  Sterimol/L: 14.4333 
 
 Surface and Volume Properties
  Accessible surface: 629.45  Positive charged surface: 508.831  Negative charged surface: 120.619  Volume: 378.75
  Hydrophobic surface: 535.332  Hydrophilic surface: 94.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.