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ANALYTICONDISCOVERY-ZINC04236414

 MMsINC code: MMs00032243
Type: Neutral
Formula: C23H22ClN3O5
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CCCC(O)=O)C2=O)cc1
InChI:   InChI=1/C23H22ClN3O5/c24-16-7-4-14(5-8-16)15-6-9-18-17(12-15)23(32)27-11-10-26(13-19(27)22(31)25-18)20(28)2-1-3-21(29)30/h4-9,12,19H,1-3,10-11,13H2,(H,25,31)(H,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.898 g/mol  logS: -5.11349  SlogP: 2.867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023632  Sterimol/B1: 3.41584  Sterimol/B2: 3.70862  Sterimol/B3: 4.42348
  Sterimol/B4: 5.32916  Sterimol/L: 24.0132 
 
 Surface and Volume Properties
  Accessible surface: 705.2  Positive charged surface: 391.066  Negative charged surface: 303.063  Volume: 398.125
  Hydrophobic surface: 490.457  Hydrophilic surface: 214.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs00032244
ANALYTICONDISCOVERY-ZINC04236414