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ENAMINE-ZINC03411685

 MMsINC code: MMs01426206
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1ccccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2C
InChI:   InChI=1/C18H22ClN3O3/c1-12-6-4-5-9-18(12)16(24)22(17(25)21-18)11-15(23)20-10-13-7-2-3-8-14(13)19/h2-3,7-8,12H,4-6,9-11H2,1H3,(H,20,23)(H,21,25)/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.38216  SlogP: 2.7233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669143  Sterimol/B1: 2.15049  Sterimol/B2: 2.829  Sterimol/B3: 4.98921
  Sterimol/B4: 6.09214  Sterimol/L: 17.2917 
 
 Surface and Volume Properties
  Accessible surface: 595.752  Positive charged surface: 358.726  Negative charged surface: 237.025  Volume: 333
  Hydrophobic surface: 458.676  Hydrophilic surface: 137.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.