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PUBCHEM-ZINC05531762

 MMsINC code: MMs03300088
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NCCN2CCOCC2)c1C
InChI:   InChI=1/C23H24ClN3O2/c1-16-21(23(28)25-10-11-27-12-14-29-15-13-27)19-4-2-3-5-20(19)26-22(16)17-6-8-18(24)9-7-17/h2-9H,10-15H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -5.59886  SlogP: 3.92562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412987  Sterimol/B1: 3.04873  Sterimol/B2: 4.35996  Sterimol/B3: 4.65124
  Sterimol/B4: 8.72264  Sterimol/L: 18.9243 
 
 Surface and Volume Properties
  Accessible surface: 686.919  Positive charged surface: 421.085  Negative charged surface: 259.364  Volume: 388.875
  Hydrophobic surface: 619.291  Hydrophilic surface: 67.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03300089
PUBCHEM-ZINC05531762