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ENAMINE-ZINC06587851

 MMsINC code: MMs01679266
Type: Neutral
Formula: C22H27N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC1CCCC(C)C1C)=O)CCC2
InChI:   InChI=1/C22H27N3O4/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16-18(11-15)23-19-7-4-10-25(19)21(16)27/h8-9,11,13-14,17H,3-7,10,12H2,1-2H3,(H,24,26)/t13-,14+,17+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.06042  SlogP: 3.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234819  Sterimol/B1: 2.87617  Sterimol/B2: 3.24496  Sterimol/B3: 4.42922
  Sterimol/B4: 4.9171  Sterimol/L: 22.7202 
 
 Surface and Volume Properties
  Accessible surface: 691.185  Positive charged surface: 482.509  Negative charged surface: 208.676  Volume: 382
  Hydrophobic surface: 517.092  Hydrophilic surface: 174.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.