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ASINEX-ZINC01379942

 MMsINC code: MMs00252447
Type: Neutral
Formula: C23H21ClFN3O3
SMILES:   Clc1cc(N(C(C(=O)NC2CCCC2)c2cccnc2)C(=O)c2occc2)ccc1F
InChI:   InChI=1/C23H21ClFN3O3/c24-18-13-17(9-10-19(18)25)28(23(30)20-8-4-12-31-20)21(15-5-3-11-26-14-15)22(29)27-16-6-1-2-7-16/h3-5,8-14,16,21H,1-2,6-7H2,(H,27,29)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=196.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.89 g/mol  logS: -5.66797  SlogP: 5.0095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350128  Sterimol/B1: 2.61311  Sterimol/B2: 6.00489  Sterimol/B3: 8.02537
  Sterimol/B4: 8.27632  Sterimol/L: 13.935 
 
 Surface and Volume Properties
  Accessible surface: 667.367  Positive charged surface: 364.673  Negative charged surface: 302.694  Volume: 389
  Hydrophobic surface: 612.818  Hydrophilic surface: 54.549
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.