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ANALYTICONDISCOVERY-ZINC04260436

 MMsINC code: MMs00034520
Type: Neutral
Formula: C23H28N2O4
SMILES:   O1C2C(OCC2OCc2ccccc2)C(NC(=O)Nc2ccc(cc2)C(C)C)C1
InChI:   InChI=1/C23H28N2O4/c1-15(2)17-8-10-18(11-9-17)24-23(26)25-19-13-28-22-20(14-29-21(19)22)27-12-16-6-4-3-5-7-16/h3-11,15,19-22H,12-14H2,1-2H3,(H2,24,25,26)/t19-,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -5.42605  SlogP: 3.9495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381651  Sterimol/B1: 3.46242  Sterimol/B2: 3.97568  Sterimol/B3: 4.29586
  Sterimol/B4: 4.75933  Sterimol/L: 22.9723 
 
 Surface and Volume Properties
  Accessible surface: 727.422  Positive charged surface: 503.611  Negative charged surface: 223.811  Volume: 394.75
  Hydrophobic surface: 594.129  Hydrophilic surface: 133.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.