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IBS-ZINC02323843

 MMsINC code: MMs01832317
Type: Neutral
Formula: C23H19ClFN3O2
SMILES:   Clc1ccc(cc1)-c1c([nH]nc1NC=C1C(=O)CC(CC1=O)c1ccc(F)cc1)C
InChI:   InChI=1/C23H19ClFN3O2/c1-13-22(15-2-6-17(24)7-3-15)23(28-27-13)26-12-19-20(29)10-16(11-21(19)30)14-4-8-18(25)9-5-14/h2-9,12,16H,10-11H2,1H3,(H2,26,27,28)/b19-12-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.875 g/mol  logS: -6.25915  SlogP: 5.18922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0495617  Sterimol/B1: 3.6263  Sterimol/B2: 3.7919  Sterimol/B3: 4.09536
  Sterimol/B4: 8.47025  Sterimol/L: 18.749 
 
 Surface and Volume Properties
  Accessible surface: 679.59  Positive charged surface: 344.429  Negative charged surface: 335.161  Volume: 380
  Hydrophobic surface: 546.078  Hydrophilic surface: 133.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.