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CHEMDIV-ZINC01774459

MMsINC code: MMs00868017

Type: Neutral
Formula: C28H22N2O6
SMILES:   O=C1N(C(Cc2ccccc2)C(OCCCN2C(=O)c3c(cccc3)C2=O)=O)C(=O)c2c1cc
cc2
InChI:   InChI=1/C28H22N2O6/c31-24-19-11-4-5-12-20(19)25(32)29(24)15-8-16-36-28(35)23(17-18-9-2-1-3-10-18)30-26(33)21-13-6-7-14-22(21)27(30)34/h1-7,9-14,23H,8,15-17H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.1307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.492 g/mol  logS: -6.71823  SlogP: 3.12337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497705  Sterimol/B1: 2.53792  Sterimol/B2: 3.92518  Sterimol/B3: 4.38944
  Sterimol/B4: 9.36472  Sterimol/L: 21.1769 
 
 Surface and Volume Properties
  Accessible surface: 774.151  Positive charged surface: 425.094  Negative charged surface: 349.057  Volume: 441
  Hydrophobic surface: 617.832  Hydrophilic surface: 156.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0

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Ions/Tautomers related molecules: no related molecules available.