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COMGENEX-ZINC04418665

 MMsINC code: MMs01137664
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1ccccc1-n1c(cc(C(=O)NCCN(C)C)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H26ClN3O2/c1-16-19(23(28)25-13-14-26(2)3)15-22(17-9-11-18(29-4)12-10-17)27(16)21-8-6-5-7-20(21)24/h5-12,15H,13-14H2,1-4H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.036 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: 0.0397661  Sterimol/B1: 1.98969  Sterimol/B2: 3.44195  Sterimol/B3: 4.92002
  Sterimol/B4: 10.9313  Sterimol/L: 17.6341 
 
 Surface and Volume Properties
  Accessible surface: 703.156  Positive charged surface: 483.931  Negative charged surface: 219.226  Volume: 404
  Hydrophobic surface: 650.554  Hydrophilic surface: 52.602
 
 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


MMs01137665
COMGENEX-ZINC04418665