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ASINEX-ZINC04413628

 MMsINC code: MMs00334406
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cccc(F)c1COc1ccc(cc1OC)CNCc1ccncc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-21-11-16(13-25-12-15-7-9-24-10-8-15)5-6-20(21)27-14-17-18(22)3-2-4-19(17)23/h2-11,25H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1445 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: 0.0827727  Sterimol/B1: 2.16931  Sterimol/B2: 3.23894  Sterimol/B3: 5.24635
  Sterimol/B4: 8.49318  Sterimol/L: 19.1372 
 
 Surface and Volume Properties
  Accessible surface: 679.798  Positive charged surface: 431.977  Negative charged surface: 247.821  Volume: 360.375
  Hydrophobic surface: 623.432  Hydrophilic surface: 56.366
 
 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


MMs00334407
ASINEX-ZINC04413628