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FDA-ZINC03830564

 MMsINC code: MMs01726462
Type: Neutral
Formula: C23H29ClFN3O4
SMILES:   Clc1cc(C(=O)NC2CCN(CC2OC)CCCOc2ccc(F)cc2)c(OC)cc1N
InChI:   InChI=1/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.953 g/mol  logS: -4.76917  SlogP: 3.3581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430821  Sterimol/B1: 2.14658  Sterimol/B2: 2.26024  Sterimol/B3: 6.66399
  Sterimol/B4: 9.35886  Sterimol/L: 23.6558 
 
 Surface and Volume Properties
  Accessible surface: 784.336  Positive charged surface: 537.309  Negative charged surface: 247.027  Volume: 429.375
  Hydrophobic surface: 684.477  Hydrophilic surface: 99.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01726463
FDA-ZINC03830564