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CHEMSTAR-ZINC04106847

 MMsINC code: MMs01102749
Type: Neutral
Formula: C24H21ClN4O4
SMILES:   Clc1cc2cc(oc2cc1)C(=O)N\N=C\c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C24H21ClN4O4/c25-18-5-6-21-16(11-18)12-22(33-21)24(31)27-26-13-17-14-29(20-4-2-1-3-19(17)20)15-23(30)28-7-9-32-10-8-28/h1-6,11-14H,7-10,15H2,(H,27,31)/b26-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.909 g/mol  logS: -6.41266  SlogP: 3.93  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238294  Sterimol/B1: 2.47836  Sterimol/B2: 3.4082  Sterimol/B3: 3.74031
  Sterimol/B4: 8.89165  Sterimol/L: 23.7765 
 
 Surface and Volume Properties
  Accessible surface: 759.1  Positive charged surface: 449.465  Negative charged surface: 297.582  Volume: 419.5
  Hydrophobic surface: 625.604  Hydrophilic surface: 133.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.