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ANALYTICONDISCOVERY-ZINC04235985

 MMsINC code: MMs00031741
Type: Neutral
Formula: C26H22ClN3O4
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(O)c3ccccc3)C2=O)
cc1
InChI:   InChI=1/C26H22ClN3O4/c27-19-9-6-16(7-10-19)18-8-11-21-20(14-18)25(33)30-13-12-29(15-22(30)24(32)28-21)26(34)23(31)17-4-2-1-3-5-17/h1-11,14,22-23,31H,12-13,15H2,(H,28,32)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.932 g/mol  logS: -6.7174  SlogP: 3.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545733  Sterimol/B1: 3.03713  Sterimol/B2: 4.84538  Sterimol/B3: 5.3876
  Sterimol/B4: 5.50947  Sterimol/L: 21.622 
 
 Surface and Volume Properties
  Accessible surface: 709.822  Positive charged surface: 354.487  Negative charged surface: 344.776  Volume: 422.5
  Hydrophobic surface: 548.584  Hydrophilic surface: 161.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.