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CHEMDIV-ZINC04672646

 MMsINC code: MMs00941212
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCC(CC2)C)ccc1
InChI:   InChI=1/C23H27N3O4/c1-15-10-12-16(13-11-15)24-21(27)23(29)19-8-3-4-9-20(19)25-22(28)26(23)17-6-5-7-18(14-17)30-2/h3-9,14-16,29H,10-13H2,1-2H3,(H,24,27)(H,25,28)/t15-,16+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -5.33119  SlogP: 3.8988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240343  Sterimol/B1: 2.0981  Sterimol/B2: 3.18862  Sterimol/B3: 5.88765
  Sterimol/B4: 9.73327  Sterimol/L: 15.2154 
 
 Surface and Volume Properties
  Accessible surface: 629.449  Positive charged surface: 420.939  Negative charged surface: 208.51  Volume: 388.625
  Hydrophobic surface: 500.781  Hydrophilic surface: 128.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.