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ENAMINE-ZINC03456773

 MMsINC code: MMs01454504
Type: Neutral
Formula: C18H23ClN4O4
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NCCC(C)C)C1=O)C
InChI:   InChI=1/C18H23ClN4O4/c1-11(2)8-9-20-16(26)21-14(24)10-23-15(25)18(3,22-17(23)27)12-4-6-13(19)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,22,27)(H2,20,21,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.859 g/mol  logS: -4.82441  SlogP: 2.2904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422369  Sterimol/B1: 3.62673  Sterimol/B2: 3.90132  Sterimol/B3: 4.28992
  Sterimol/B4: 4.63699  Sterimol/L: 22.4117 
 
 Surface and Volume Properties
  Accessible surface: 667.135  Positive charged surface: 387.431  Negative charged surface: 279.704  Volume: 358.625
  Hydrophobic surface: 426.959  Hydrophilic surface: 240.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.