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AURORAFEINCHEMIE-ZINC04000227

 MMsINC code: MMs00460492
Type: Neutral
Formula: C19H24ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -4.65717  SlogP: 2.9247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799281  Sterimol/B1: 2.34169  Sterimol/B2: 2.47328  Sterimol/B3: 5.83853
  Sterimol/B4: 9.05716  Sterimol/L: 18.6401 
 
 Surface and Volume Properties
  Accessible surface: 662.756  Positive charged surface: 381.564  Negative charged surface: 275.476  Volume: 365.625
  Hydrophobic surface: 461.292  Hydrophilic surface: 201.464
 
 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


MMs00460493
AURORAFEINCHEMIE-ZINC04000227