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NCID-ZINC01859045

 MMsINC code: MMs02372929
Type: Neutral
Formula: C33H33N2O3+
SMILES:   O(C)c1cc2c(cc1NCc1ccccc1)cc[n+](Cc1ccccc1)c2Cc1cc(OC)c(OC)cc
1
InChI:   InChI=1/C33H32N2O3/c1-36-31-15-14-26(19-33(31)38-3)18-30-28-21-32(37-2)29(34-22-24-10-6-4-7-11-24)20-27(28)16-17-35(30)23-25-12-8-5-9-13-25/h4-17,19-21H,18,22-23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.638 g/mol  logS: -7.31349  SlogP: 6.93707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100824  Sterimol/B1: 2.43371  Sterimol/B2: 3.52253  Sterimol/B3: 5.63337
  Sterimol/B4: 13.8626  Sterimol/L: 20.0957 
 
 Surface and Volume Properties
  Accessible surface: 837.142  Positive charged surface: 577.091  Negative charged surface: 250.952  Volume: 509.375
  Hydrophobic surface: 784.056  Hydrophilic surface: 53.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.