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ENAMINE-ZINC03336644

 MMsINC code: MMs01380266
Type: Neutral
Formula: C18H26ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(CC)C)C(=O)N(C(C)C)CC(=O)N
InChI:   InChI=1/C18H26ClN3O3/c1-5-12(4)16(18(25)22(11(2)3)10-15(20)23)21-17(24)13-6-8-14(19)9-7-13/h6-9,11-12,16H,5,10H2,1-4H3,(H2,20,23)(H,21,24)/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.877 g/mol  logS: -4.51083  SlogP: 2.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153689  Sterimol/B1: 2.14891  Sterimol/B2: 3.23088  Sterimol/B3: 5.46704
  Sterimol/B4: 8.76762  Sterimol/L: 15.9983 
 
 Surface and Volume Properties
  Accessible surface: 610.727  Positive charged surface: 350.239  Negative charged surface: 260.489  Volume: 348.125
  Hydrophobic surface: 414.292  Hydrophilic surface: 196.435
 
 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.