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CHEMDIV-ZINC06868673

 MMsINC code: MMs01049748
Type: Neutral
Formula: C23H23ClFN3O
SMILES:   Clc1ccc(cc1)CCNC(=O)c1nc(n2c1CCCCC2)-c1cc(F)ccc1
InChI:   InChI=1/C23H23ClFN3O/c24-18-10-8-16(9-11-18)12-13-26-23(29)21-20-7-2-1-3-14-28(20)22(27-21)17-5-4-6-19(25)15-17/h4-6,8-11,15H,1-3,7,12-14H2,(H,26,29)

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Potential Energy
Epot(MMFF94)=88.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.908 g/mol  logS: -6.66856  SlogP: 5.30784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433858  Sterimol/B1: 2.90932  Sterimol/B2: 3.9218  Sterimol/B3: 4.34615
  Sterimol/B4: 8.76489  Sterimol/L: 19.7457 
 
 Surface and Volume Properties
  Accessible surface: 691.396  Positive charged surface: 399.866  Negative charged surface: 291.53  Volume: 384.875
  Hydrophobic surface: 640.139  Hydrophilic surface: 51.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.