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NCID-ZINC05217822

MMsINC code: MMs02450097

Type: Neutral
Formula: C29H26NO4+
SMILES:   O(C)c1cc2c(cc1OC)cc1[n+](ccc3cc(OC)c(OC)cc13)c2\C=C\c1ccccc1
InChI:   InChI=1/C29H26NO4/c1-31-26-15-20-12-13-30-24(11-10-19-8-6-5-7-9-19)23-18-29(34-4)27(32-2)16-21(23)14-25(30)22(20)17-28(26)33-3/h5-18H,1-4H3/q+1/b11-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=204.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.53 g/mol  logS: -7.78754  SlogP: 5.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240538  Sterimol/B1: 2.7384  Sterimol/B2: 3.0136  Sterimol/B3: 3.38025
  Sterimol/B4: 12.0701  Sterimol/L: 17.8654 
 
 Surface and Volume Properties
  Accessible surface: 747.943  Positive charged surface: 531.091  Negative charged surface: 194.934  Volume: 442.625
  Hydrophobic surface: 687.307  Hydrophilic surface: 60.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.