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NCID-ZINC01666894

 MMsINC code: MMs02303033
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1cc2nccc(Nc3cc(CNCC(C)C)c(OC)cc3)c2cc1
InChI:   InChI=1/C21H24ClN3O/c1-14(2)12-23-13-15-10-17(5-7-21(15)26-3)25-19-8-9-24-20-11-16(22)4-6-18(19)20/h4-11,14,23H,12-13H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -4.84966  SlogP: 5.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804589  Sterimol/B1: 2.41642  Sterimol/B2: 3.96211  Sterimol/B3: 4.14079
  Sterimol/B4: 8.34142  Sterimol/L: 19.3769 
 
 Surface and Volume Properties
  Accessible surface: 667.879  Positive charged surface: 442.489  Negative charged surface: 219.579  Volume: 364.75
  Hydrophobic surface: 576.595  Hydrophilic surface: 91.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02303034
NCID-ZINC01666894