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CHEMDIV-ZINC02954378

 MMsINC code: MMs00897877
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6229 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: 0.0568756  Sterimol/B1: 3.95795  Sterimol/B2: 4.35407  Sterimol/B3: 4.63238
  Sterimol/B4: 4.7687  Sterimol/L: 21.1051 
 
 Surface and Volume Properties
  Accessible surface: 680.936  Positive charged surface: 445.203  Negative charged surface: 235.732  Volume: 369
  Hydrophobic surface: 585.916  Hydrophilic surface: 95.02
 
 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


MMs00897878
CHEMDIV-ZINC02954378