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COMGENEX-ZINC04420880

 MMsINC code: MMs01138150
Type: Neutral
Formula: C22H24ClN3O
SMILES:   Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCN(C)C)-c1ccccc1
InChI:   InChI=1/C22H24ClN3O/c1-16-20(22(27)24-13-14-25(2)3)15-21(17-9-11-18(23)12-10-17)26(16)19-7-5-4-6-8-19/h4-12,15H,13-14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.907 g/mol  logS: -5.03285  SlogP: 4.39752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365669  Sterimol/B1: 1.969  Sterimol/B2: 3.39848  Sterimol/B3: 3.59283
  Sterimol/B4: 10.4471  Sterimol/L: 18.221 
 
 Surface and Volume Properties
  Accessible surface: 669.102  Positive charged surface: 419.376  Negative charged surface: 249.726  Volume: 379.5
  Hydrophobic surface: 621.488  Hydrophilic surface: 47.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01138151
COMGENEX-ZINC04420880