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COMGENEX-ZINC04379384

 MMsINC code: MMs01135031
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1cc(OC)ccc1
InChI:   InChI=1/C23H26ClN3O2/c1-16-21(23(28)25-12-13-26(2)3)15-22(17-8-10-18(24)11-9-17)27(16)19-6-5-7-20(14-19)29-4/h5-11,14-15H,12-13H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -5.08323  SlogP: 4.40612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391382  Sterimol/B1: 2.00577  Sterimol/B2: 3.57173  Sterimol/B3: 3.9894
  Sterimol/B4: 10.7987  Sterimol/L: 19.2549 
 
 Surface and Volume Properties
  Accessible surface: 712.498  Positive charged surface: 476.332  Negative charged surface: 236.166  Volume: 403.875
  Hydrophobic surface: 655.089  Hydrophilic surface: 57.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01135032
COMGENEX-ZINC04379384