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ENAMINE-ZINC03318346

 MMsINC code: MMs01368511
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)\C=C\1/N(c2c(cccc2)C/1(C
)C)C
InChI:   InChI=1/C23H26N2O4/c1-13-20(15(3)26)14(2)24-21(13)22(28)29-12-16(27)11-19-23(4,5)17-9-7-8-10-18(17)25(19)6/h7-11,24H,12H2,1-6H3/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.36076  SlogP: 3.87154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033515  Sterimol/B1: 2.37825  Sterimol/B2: 2.56979  Sterimol/B3: 4.72017
  Sterimol/B4: 7.22615  Sterimol/L: 20.6701 
 
 Surface and Volume Properties
  Accessible surface: 692.091  Positive charged surface: 444.06  Negative charged surface: 248.031  Volume: 388.375
  Hydrophobic surface: 544.317  Hydrophilic surface: 147.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.