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COMGENEX-ZINC06724715

 MMsINC code: MMs01195321
Type: Neutral
Formula: C25H24ClN3O
SMILES:   Clc1ccc(cc1)C(CC(=O)NCc1cccnc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C25H24ClN3O/c1-2-29-17-23(21-7-3-4-8-24(21)29)22(19-9-11-20(26)12-10-19)14-25(30)28-16-18-6-5-13-27-15-18/h3-13,15,17,22H,2,14,16H2,1H3,(H,28,30)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.94 g/mol  logS: -4.87203  SlogP: 6.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164977  Sterimol/B1: 2.41922  Sterimol/B2: 5.2588  Sterimol/B3: 7.31625
  Sterimol/B4: 7.58966  Sterimol/L: 17.4674 
 
 Surface and Volume Properties
  Accessible surface: 721.914  Positive charged surface: 434.343  Negative charged surface: 282.727  Volume: 411.25
  Hydrophobic surface: 638.769  Hydrophilic surface: 83.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.