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NCID-ZINC01724568

 MMsINC code: MMs02348559
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1cc2nccc(Nc3cc(CN(CC)CC)c(OC)cc3)c2cc1
InChI:   InChI=1/C21H24ClN3O/c1-4-25(5-2)14-15-12-17(7-9-21(15)26-3)24-19-10-11-23-20-13-16(22)6-8-18(19)20/h6-13H,4-5,14H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -4.90428  SlogP: 5.7486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829824  Sterimol/B1: 2.21501  Sterimol/B2: 3.68415  Sterimol/B3: 4.03511
  Sterimol/B4: 8.70964  Sterimol/L: 18.8309 
 
 Surface and Volume Properties
  Accessible surface: 639.414  Positive charged surface: 420.385  Negative charged surface: 213.89  Volume: 360.625
  Hydrophobic surface: 559.384  Hydrophilic surface: 80.03
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02348560
NCID-ZINC01724568