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IFLAB-ZINC04189878

 MMsINC code: MMs02026721
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H29N3O4/c1-17(26)23-18-7-9-20(10-8-18)29-16-19(27)15-24-11-13-25(14-12-24)21-5-3-4-6-22(21)28-2/h3-10,19,27H,11-16H2,1-2H3,(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -3.26103  SlogP: 2.2155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330888  Sterimol/B1: 3.15171  Sterimol/B2: 4.58856  Sterimol/B3: 4.90727
  Sterimol/B4: 5.03991  Sterimol/L: 23.6399 
 
 Surface and Volume Properties
  Accessible surface: 723.623  Positive charged surface: 525.844  Negative charged surface: 197.779  Volume: 390.875
  Hydrophobic surface: 607.414  Hydrophilic surface: 116.209
 
 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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Ions/Tautomers related molecules


MMs02026722
IFLAB-ZINC04189878