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ANALYTICONDISCOVERY-ZINC05396423

 MMsINC code: MMs00035794
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(O)C)C2=O)cc1
InChI:   InChI=1/C21H20ClN3O4/c1-12(26)20(28)24-8-9-25-18(11-24)19(27)23-17-7-4-14(10-16(17)21(25)29)13-2-5-15(22)6-3-13/h2-7,10,12,18,26H,8-9,11H2,1H3,(H,23,27)/t12-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -5.27671  SlogP: 1.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348875  Sterimol/B1: 2.991  Sterimol/B2: 3.23817  Sterimol/B3: 4.1984
  Sterimol/B4: 6.71574  Sterimol/L: 20.1699 
 
 Surface and Volume Properties
  Accessible surface: 632.026  Positive charged surface: 330.825  Negative charged surface: 290.697  Volume: 363.125
  Hydrophobic surface: 443.944  Hydrophilic surface: 188.082
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.