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CHEMDIV-ZINC04707134

 MMsINC code: MMs00942926
Type: Neutral
Formula: C21H29ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCCN2CCCCC2CC)ccc1F
InChI:   InChI=1/C21H29ClFN3O2/c1-2-16-6-3-4-10-25(16)11-5-9-24-21(28)15-12-20(27)26(14-15)17-7-8-19(23)18(22)13-17/h7-8,13,15-16H,2-6,9-12,14H2,1H3,(H,24,28)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.933 g/mol  logS: -3.85285  SlogP: 3.6028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509069  Sterimol/B1: 2.71885  Sterimol/B2: 3.37226  Sterimol/B3: 4.72211
  Sterimol/B4: 7.16538  Sterimol/L: 20.0593 
 
 Surface and Volume Properties
  Accessible surface: 693.478  Positive charged surface: 443.606  Negative charged surface: 249.872  Volume: 387.375
  Hydrophobic surface: 601.556  Hydrophilic surface: 91.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00942927
CHEMDIV-ZINC04707134