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ANALYTICONDISCOVERY-ZINC08296515

 MMsINC code: MMs00039433
Type: Neutral
Formula: C22H20ClN3O5
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
InChI:   InChI=1/C22H20ClN3O5/c23-14-4-1-12(2-5-14)13-3-6-16-15(11-13)22(31)26-10-9-17(20(26)21(30)25-16)24-18(27)7-8-19(28)29/h1-6,11,17,20H,7-10H2,(H,24,27)(H,25,30)(H,28,29)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.871 g/mol  logS: -5.21948  SlogP: 2.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794479  Sterimol/B1: 3.11657  Sterimol/B2: 4.55885  Sterimol/B3: 4.61508
  Sterimol/B4: 6.91098  Sterimol/L: 21.9649 
 
 Surface and Volume Properties
  Accessible surface: 695.478  Positive charged surface: 373.79  Negative charged surface: 310.617  Volume: 383.75
  Hydrophobic surface: 466.366  Hydrophilic surface: 229.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules


MMs00039434
ANALYTICONDISCOVERY-ZINC08296515