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PHARMEK-ZINC04041789

 MMsINC code: MMs02624279
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-9-11-24-12-10-15)18(21(28)22(26)29)20(27)16-5-7-17(23)8-6-16/h5-12,18-19H,3-4,13-14H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -3.7894  SlogP: 3.1238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101222  Sterimol/B1: 2.40882  Sterimol/B2: 3.78092  Sterimol/B3: 4.00623
  Sterimol/B4: 8.45646  Sterimol/L: 17.6683 
 
 Surface and Volume Properties
  Accessible surface: 623.27  Positive charged surface: 376.693  Negative charged surface: 246.577  Volume: 385.5
  Hydrophobic surface: 472.887  Hydrophilic surface: 150.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs02624280
PHARMEK-ZINC04041789