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IBS-ZINC01280030

 MMsINC code: MMs01765868
Type: Neutral
Formula: C25H32NO5+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)Cc1ccc(OC(C)C)cc1)c2OC
InChI:   InChI=1/C25H32NO5/c1-16(2)31-20-8-6-17(7-9-20)12-19(27)14-21-23-18(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22/h6-9,13,16,21H,10-12,14-15H2,1-5H3/q+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.533 g/mol  logS: -4.06274  SlogP: 4.18204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182915  Sterimol/B1: 4.47954  Sterimol/B2: 4.79115  Sterimol/B3: 5.53469
  Sterimol/B4: 7.19185  Sterimol/L: 15.6774 
 
 Surface and Volume Properties
  Accessible surface: 688.919  Positive charged surface: 530.875  Negative charged surface: 158.044  Volume: 415.375
  Hydrophobic surface: 557.092  Hydrophilic surface: 131.827
 
 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.