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PUBCHEM-ZINC03745391

 MMsINC code: MMs03068007
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C(N1CCCC1C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H30N2O5/c1-24(2)17-10-8-15(9-11-17)21(25-12-6-7-18(25)23(26)27)16-13-19(28-3)22(30-5)20(14-16)29-4/h8-11,13-14,18,21H,6-7,12H2,1-5H3,(H,26,27)/t18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -3.651  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30752  Sterimol/B1: 3.87552  Sterimol/B2: 4.78304  Sterimol/B3: 7.49266
  Sterimol/B4: 8.29073  Sterimol/L: 14.2274 
 
 Surface and Volume Properties
  Accessible surface: 695.495  Positive charged surface: 593.835  Negative charged surface: 101.66  Volume: 405.375
  Hydrophobic surface: 614.975  Hydrophilic surface: 80.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03068008
PUBCHEM-ZINC03745391