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COMGENEX-ZINC06765892

 MMsINC code: MMs01201401
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2N(C(C(=O)NCCC)C)C(=O)N(Cc3ccccc3)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O3/c1-3-11-23-19(26)14(2)25-18-12-16(22)9-10-17(18)20(27)24(21(25)28)13-15-7-5-4-6-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.25687  SlogP: 4.1035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149687  Sterimol/B1: 3.1052  Sterimol/B2: 5.07642  Sterimol/B3: 5.22066
  Sterimol/B4: 9.39567  Sterimol/L: 14.915 
 
 Surface and Volume Properties
  Accessible surface: 652.593  Positive charged surface: 382.308  Negative charged surface: 270.286  Volume: 371.25
  Hydrophobic surface: 540.548  Hydrophilic surface: 112.045
 
 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.