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COMGENEX-ZINC06773344

 MMsINC code: MMs01205251
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc2N(C(C(=O)NCC(C)C)C)C(=O)N(Cc3ccccc3)C(=O)c2cc1
InChI:   InChI=1/C22H24ClN3O3/c1-14(2)12-24-20(27)15(3)26-19-11-17(23)9-10-18(19)21(28)25(22(26)29)13-16-7-5-4-6-8-16/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.45864  SlogP: 4.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992232  Sterimol/B1: 2.87663  Sterimol/B2: 5.00312  Sterimol/B3: 5.29484
  Sterimol/B4: 8.73491  Sterimol/L: 17.3468 
 
 Surface and Volume Properties
  Accessible surface: 676.793  Positive charged surface: 384.907  Negative charged surface: 291.886  Volume: 388.5
  Hydrophobic surface: 549.19  Hydrophilic surface: 127.603
 
 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.