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ASINEX-ZINC04999722

 MMsINC code: MMs00428719
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1cccnc1)CNCc1ccc(F)cc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-10-17(13-25-11-15-4-6-18(23)7-5-15)9-19(22)21(20)27-14-16-3-2-8-24-12-16/h2-10,12,25H,11,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=91.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.53307  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661352  Sterimol/B1: 2.30648  Sterimol/B2: 3.80247  Sterimol/B3: 4.75117
  Sterimol/B4: 8.35841  Sterimol/L: 19.8421 
 
 Surface and Volume Properties
  Accessible surface: 675.321  Positive charged surface: 427.754  Negative charged surface: 247.567  Volume: 362.5
  Hydrophobic surface: 619.161  Hydrophilic surface: 56.16
 
 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


MMs00428720
ASINEX-ZINC04999722