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PUBCHEM-ZINC04935198

 MMsINC code: MMs03185342
Type: Neutral
Formula: C21H20ClFN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1F)CNCc1ncccc1
InChI:   InChI=1/C21H20ClFN2O2/c1-26-20-11-15(12-24-13-17-7-4-5-9-25-17)10-18(22)21(20)27-14-16-6-2-3-8-19(16)23/h2-11,24H,12-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.854 g/mol  logS: -4.68599  SlogP: 5.5507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786592  Sterimol/B1: 2.16577  Sterimol/B2: 3.43808  Sterimol/B3: 5.00242
  Sterimol/B4: 7.95472  Sterimol/L: 19.6632 
 
 Surface and Volume Properties
  Accessible surface: 681.351  Positive charged surface: 424.705  Negative charged surface: 256.645  Volume: 361.75
  Hydrophobic surface: 637.795  Hydrophilic surface: 43.556
 
 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


MMs03185343
PUBCHEM-ZINC04935198