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CHEMDIV-ZINC04711885

 MMsINC code: MMs00943332
Type: Neutral
Formula: C20H27ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCN2C(CCCC2C)C)ccc1F
InChI:   InChI=1/C20H27ClFN3O2/c1-13-4-3-5-14(2)24(13)9-8-23-20(27)15-10-19(26)25(12-15)16-6-7-18(22)17(21)11-16/h6-7,11,13-15H,3-5,8-10,12H2,1-2H3,(H,23,27)/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.906 g/mol  logS: -3.77652  SlogP: 3.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106095  Sterimol/B1: 2.20176  Sterimol/B2: 3.28482  Sterimol/B3: 6.28349
  Sterimol/B4: 6.52389  Sterimol/L: 17.3365 
 
 Surface and Volume Properties
  Accessible surface: 652.667  Positive charged surface: 398.609  Negative charged surface: 254.059  Volume: 371.625
  Hydrophobic surface: 542.283  Hydrophilic surface: 110.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00943333
CHEMDIV-ZINC04711885