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AURORAFEINCHEMIE-ZINC05244621

 MMsINC code: MMs00473085
Type: Neutral
Formula: C19H24ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C19H24ClN3O4/c1-11(2)8-14(18(26)21-7-6-17(24)25)22-19(27)16-10-12-9-13(20)4-5-15(12)23(16)3/h4-5,9-11,14H,6-8H2,1-3H3,(H,21,26)(H,22,27)(H,24,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.871 g/mol  logS: -4.21188  SlogP: 2.9263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636517  Sterimol/B1: 2.53625  Sterimol/B2: 2.93789  Sterimol/B3: 4.91755
  Sterimol/B4: 8.29089  Sterimol/L: 20.232 
 
 Surface and Volume Properties
  Accessible surface: 661.915  Positive charged surface: 377.761  Negative charged surface: 279.36  Volume: 362.875
  Hydrophobic surface: 461.636  Hydrophilic surface: 200.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00473086
AURORAFEINCHEMIE-ZINC05244621