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ASINEX-ZINC00705052

 MMsINC code: MMs00149312
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1ccc(N2CCN(CC2)C2CC(=O)N(C2=O)c2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C21H20ClN3O4/c22-15-3-7-16(8-4-15)23-9-11-24(12-10-23)18-13-19(26)25(20(18)27)17-5-1-14(2-6-17)21(28)29/h1-8,18H,9-13H2,(H,28,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -4.37122  SlogP: 2.4923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550423  Sterimol/B1: 2.70877  Sterimol/B2: 4.55312  Sterimol/B3: 4.93575
  Sterimol/B4: 5.30437  Sterimol/L: 20.4015 
 
 Surface and Volume Properties
  Accessible surface: 654.425  Positive charged surface: 363.871  Negative charged surface: 290.554  Volume: 367.875
  Hydrophobic surface: 481.443  Hydrophilic surface: 172.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00149313
ASINEX-ZINC00705052