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FDA-ZINC00607900

 MMsINC code: MMs01725237
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1cccc(NC(=O)c2ccccc2)c1CN(CC(=O)N1CCOCC1)C
InChI:   InChI=1/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -4.31867  SlogP: 3.1493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872654  Sterimol/B1: 3.08937  Sterimol/B2: 4.44447  Sterimol/B3: 6.59511
  Sterimol/B4: 7.08475  Sterimol/L: 16.1121 
 
 Surface and Volume Properties
  Accessible surface: 652.414  Positive charged surface: 415.598  Negative charged surface: 236.816  Volume: 376.375
  Hydrophobic surface: 584.408  Hydrophilic surface: 68.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01725238
FDA-ZINC00607900