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CHEMDIV-ZINC04142289

MMsINC code: MMs00928981

Type: Neutral
Formula: C20H27ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCCN2CC(CCC2)C)ccc1F
InChI:   InChI=1/C20H27ClFN3O2/c1-14-4-2-8-24(12-14)9-3-7-23-20(27)15-10-19(26)25(13-15)16-5-6-18(22)17(21)11-16/h5-6,11,14-15H,2-4,7-10,12-13H2,1H3,(H,23,27)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.6948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.906 g/mol  logS: -3.52564  SlogP: 3.0702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433341  Sterimol/B1: 3.09244  Sterimol/B2: 3.95555  Sterimol/B3: 4.10694
  Sterimol/B4: 6.41146  Sterimol/L: 20.627 
 
 Surface and Volume Properties
  Accessible surface: 679.139  Positive charged surface: 442.491  Negative charged surface: 236.648  Volume: 375.625
  Hydrophobic surface: 585.108  Hydrophilic surface: 94.031
 
 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


MMs00928982
CHEMDIV-ZINC04142289