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IBS-ZINC05016727

 MMsINC code: MMs01911497
Type: Tautomer
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(O)=C1C(=O)c1ccncc1
InChI:   InChI=1/C22H24ClN3O3/c1-3-25(4-2)13-14-26-19(15-5-7-17(23)8-6-15)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,28H,3-4,13-14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -3.89106  SlogP: 3.7506  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231313  Sterimol/B1: 2.68928  Sterimol/B2: 6.12622  Sterimol/B3: 6.82936
  Sterimol/B4: 7.12642  Sterimol/L: 15.2503 
 
 Surface and Volume Properties
  Accessible surface: 681.533  Positive charged surface: 416.613  Negative charged surface: 264.92  Volume: 393.375
  Hydrophobic surface: 516.95  Hydrophilic surface: 164.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01911496
IBS-ZINC05016727