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CHEMDIV-ZINC02954377

 MMsINC code: MMs00897875
Type: Neutral
Formula: C20H27ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCCN2CCC(CC2)C)ccc1F
InChI:   InChI=1/C20H27ClFN3O2/c1-14-5-9-24(10-6-14)8-2-7-23-20(27)15-11-19(26)25(13-15)16-3-4-18(22)17(21)12-16/h3-4,12,14-15H,2,5-11,13H2,1H3,(H,23,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.906 g/mol  logS: -3.83909  SlogP: 3.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147589  Sterimol/B1: 3.03058  Sterimol/B2: 3.38052  Sterimol/B3: 3.38101
  Sterimol/B4: 5.218  Sterimol/L: 22.7348 
 
 Surface and Volume Properties
  Accessible surface: 684.252  Positive charged surface: 452.453  Negative charged surface: 231.799  Volume: 370.5
  Hydrophobic surface: 584.446  Hydrophilic surface: 99.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00897876
CHEMDIV-ZINC02954377