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AURORAFEINCHEMIE-ZINC06740914

 MMsINC code: MMs00480717
Type: Neutral
Formula: C19H22ClN3O3
SMILES:   Clc1cc(NC(=O)C(NC(=O)c2occc2)C)c(N2CCCCC2)cc1
InChI:   InChI=1/C19H22ClN3O3/c1-13(21-19(25)17-6-5-11-26-17)18(24)22-15-12-14(20)7-8-16(15)23-9-3-2-4-10-23/h5-8,11-13H,2-4,9-10H2,1H3,(H,21,25)(H,22,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.856 g/mol  logS: -5.02207  SlogP: 3.6803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545933  Sterimol/B1: 3.08436  Sterimol/B2: 3.56263  Sterimol/B3: 3.75475
  Sterimol/B4: 9.31705  Sterimol/L: 17.6557 
 
 Surface and Volume Properties
  Accessible surface: 633.563  Positive charged surface: 363.434  Negative charged surface: 270.129  Volume: 348.625
  Hydrophobic surface: 530.621  Hydrophilic surface: 102.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.