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IBS-ZINC01772979

 MMsINC code: MMs01773904
Type: Neutral
Formula: C26H22Cl2N2O3
SMILES:   Clc1ccccc1COc1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(Cl)c3)C)cc1
InChI:   InChI=1/C26H22Cl2N2O3/c1-3-32-26(31)22-14-29-24-16(2)12-18(27)13-21(24)25(22)30-19-8-10-20(11-9-19)33-15-17-6-4-5-7-23(17)28/h4-14H,3,15H2,1-2H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.379 g/mol  logS: -7.75001  SlogP: 7.61572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125921  Sterimol/B1: 2.4639  Sterimol/B2: 4.20516  Sterimol/B3: 6.20313
  Sterimol/B4: 12.9024  Sterimol/L: 18.7237 
 
 Surface and Volume Properties
  Accessible surface: 773.178  Positive charged surface: 426.739  Negative charged surface: 343.607  Volume: 439.375
  Hydrophobic surface: 699.194  Hydrophilic surface: 73.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.