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ENAMINE-ZINC03597581

 MMsINC code: MMs01520223
Type: Neutral
Formula: C18H24ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)N(C(C)C)C(C)C)C1=O)C
InChI:   InChI=1/C18H24ClN3O3/c1-11(2)22(12(3)4)15(23)10-21-16(24)18(5,20-17(21)25)13-6-8-14(19)9-7-13/h6-9,11-12H,10H2,1-5H3,(H,20,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.861 g/mol  logS: -4.23931  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122035  Sterimol/B1: 2.68806  Sterimol/B2: 3.005  Sterimol/B3: 5.79373
  Sterimol/B4: 5.89862  Sterimol/L: 16.9524 
 
 Surface and Volume Properties
  Accessible surface: 594.991  Positive charged surface: 319.938  Negative charged surface: 275.052  Volume: 341.375
  Hydrophobic surface: 413.121  Hydrophilic surface: 181.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.