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IBS-ZINC01317976

 MMsINC code: MMs01767123
Type: Neutral
Formula: C23H30NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(O)Cc1ccccc1OC)c2OC
InChI:   InChI=1/C23H30NO5/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3/q+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=226.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.495 g/mol  logS: -3.19428  SlogP: 3.19524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.32904  Sterimol/B1: 3.21656  Sterimol/B2: 4.06445  Sterimol/B3: 5.68451
  Sterimol/B4: 9.27772  Sterimol/L: 12.8071 
 
 Surface and Volume Properties
  Accessible surface: 621.644  Positive charged surface: 492.128  Negative charged surface: 129.516  Volume: 384.625
  Hydrophobic surface: 538.164  Hydrophilic surface: 83.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.