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ANALYTICONDISCOVERY-ZINC04236412

 MMsINC code: MMs00032239
Type: Neutral
Formula: C22H20ClN3O5
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CCC(O)=O)C2=O)cc1
InChI:   InChI=1/C22H20ClN3O5/c23-15-4-1-13(2-5-15)14-3-6-17-16(11-14)22(31)26-10-9-25(12-18(26)21(30)24-17)19(27)7-8-20(28)29/h1-6,11,18H,7-10,12H2,(H,24,30)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.871 g/mol  logS: -4.91172  SlogP: 2.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274503  Sterimol/B1: 3.4477  Sterimol/B2: 3.67346  Sterimol/B3: 4.44163
  Sterimol/B4: 5.33027  Sterimol/L: 22.6636 
 
 Surface and Volume Properties
  Accessible surface: 677.619  Positive charged surface: 365.691  Negative charged surface: 300.857  Volume: 380.875
  Hydrophobic surface: 460.068  Hydrophilic surface: 217.551
 
 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


MMs00032240
ANALYTICONDISCOVERY-ZINC04236412