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AURORAFEINCHEMIE-ZINC04000391

 MMsINC code: MMs00460622
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)NC(C(O)=O)c1ccccc1)C
InChI:   InChI=1/C21H20ClN3O4/c1-12(19(26)24-18(21(28)29)13-6-4-3-5-7-13)23-20(27)17-11-14-10-15(22)8-9-16(14)25(17)2/h3-12,18H,1-2H3,(H,23,27)(H,24,26)(H,28,29)/t12-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -4.86565  SlogP: 3.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452086  Sterimol/B1: 2.35661  Sterimol/B2: 2.80836  Sterimol/B3: 5.94069
  Sterimol/B4: 7.16975  Sterimol/L: 20.3136 
 
 Surface and Volume Properties
  Accessible surface: 682.19  Positive charged surface: 356.649  Negative charged surface: 319.221  Volume: 375.5
  Hydrophobic surface: 518.931  Hydrophilic surface: 163.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00460623
AURORAFEINCHEMIE-ZINC04000391