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ASINEX-ZINC04999711

 MMsINC code: MMs00428697
Type: Neutral
Formula: C21H21ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCc1ccccc1
InChI:   InChI=1/C21H21ClN2O2/c1-25-20-11-18(14-24-12-16-6-3-2-4-7-16)10-19(22)21(20)26-15-17-8-5-9-23-13-17/h2-11,13,24H,12,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.864 g/mol  logS: -4.23809  SlogP: 5.4116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652027  Sterimol/B1: 2.30687  Sterimol/B2: 3.78517  Sterimol/B3: 4.56032
  Sterimol/B4: 8.35888  Sterimol/L: 19.6532 
 
 Surface and Volume Properties
  Accessible surface: 666.274  Positive charged surface: 433.631  Negative charged surface: 232.643  Volume: 360
  Hydrophobic surface: 611.694  Hydrophilic surface: 54.58
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428698
ASINEX-ZINC04999711