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CHEMBRIDGE-ZINC04178890

 MMsINC code: MMs00764818
Type: Neutral
Formula: C20H19ClFN3O
SMILES:   Clc1cc(CN2CCN(CC2)c2ccc(F)cc2)c(O)c2ncccc12
InChI:   InChI=1/C20H19ClFN3O/c21-18-12-14(20(26)19-17(18)2-1-7-23-19)13-24-8-10-25(11-9-24)16-5-3-15(22)4-6-16/h1-7,12,26H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.843 g/mol  logS: -4.38278  SlogP: 4.3215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118817  Sterimol/B1: 2.8628  Sterimol/B2: 3.45607  Sterimol/B3: 6.10234
  Sterimol/B4: 6.12874  Sterimol/L: 17.3154 
 
 Surface and Volume Properties
  Accessible surface: 600.606  Positive charged surface: 360.367  Negative charged surface: 234.704  Volume: 334.375
  Hydrophobic surface: 524.434  Hydrophilic surface: 76.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00764819
CHEMBRIDGE-ZINC04178890