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SPECS-ZINC04661569

 MMsINC code: MMs03942200
Type: Neutral
Formula: C23H26N2O5
SMILES:   OC1(CC(Nc2ccc(cc2)C)=C(C(OC)=O)C(C1C(OC)=O)c1cccnc1)C
InChI:   InChI=1/C23H26N2O5/c1-14-7-9-16(10-8-14)25-17-12-23(2,28)20(22(27)30-4)18(19(17)21(26)29-3)15-6-5-11-24-13-15/h5-11,13,18,20,25,28H,12H2,1-4H3/t18-,20+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.41026  SlogP: 2.95672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163509  Sterimol/B1: 4.21127  Sterimol/B2: 4.48635  Sterimol/B3: 5.69575
  Sterimol/B4: 5.79157  Sterimol/L: 16.6383 
 
 Surface and Volume Properties
  Accessible surface: 639.706  Positive charged surface: 460.599  Negative charged surface: 179.107  Volume: 385.875
  Hydrophobic surface: 531.941  Hydrophilic surface: 107.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.