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AURORAFEINCHEMIE-ZINC05272638

 MMsINC code: MMs00473436
Type: Neutral
Formula: C21H26ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C21H26ClN3O4/c1-12(2)18(20(27)25-8-6-13(7-9-25)21(28)29)23-19(26)17-11-14-10-15(22)4-5-16(14)24(17)3/h4-5,10-13,18H,6-9H2,1-3H3,(H,23,26)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.909 g/mol  logS: -3.70416  SlogP: 3.2685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070682  Sterimol/B1: 2.55303  Sterimol/B2: 3.6759  Sterimol/B3: 5.68765
  Sterimol/B4: 6.37522  Sterimol/L: 20.232 
 
 Surface and Volume Properties
  Accessible surface: 661.72  Positive charged surface: 398.4  Negative charged surface: 257.158  Volume: 387.75
  Hydrophobic surface: 488.902  Hydrophilic surface: 172.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00473437
AURORAFEINCHEMIE-ZINC05272638