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IFLAB-ZINC04568831

 MMsINC code: MMs02059436
Type: Neutral
Formula: C22H27N3O4
SMILES:   O1c2cc(ccc2OC1)C(N1CCN(CC1)C)CNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O4/c1-24-9-11-25(12-10-24)19(17-5-8-20-21(13-17)29-15-28-20)14-23-22(26)16-3-6-18(27-2)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -3.24901  SlogP: 2.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655971  Sterimol/B1: 3.06465  Sterimol/B2: 3.2755  Sterimol/B3: 4.79016
  Sterimol/B4: 8.81373  Sterimol/L: 19.1137 
 
 Surface and Volume Properties
  Accessible surface: 679.976  Positive charged surface: 520.109  Negative charged surface: 159.867  Volume: 385.5
  Hydrophobic surface: 573.365  Hydrophilic surface: 106.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02059437
IFLAB-ZINC04568831