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PUBCHEM-ZINC06912619

 MMsINC code: MMs03901992
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1C2C(C(CNCC(O)c3ccc(nc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H32N2O4/c1-13-5-4-6-16-9-19-20(21(27)23(13,16)3)17(22(28)29-19)11-24-12-18(26)15-8-7-14(2)25-10-15/h6-8,10,13,17-21,24,26-27H,4-5,9,11-12H2,1-3H3/t13-,17+,18+,19+,20+,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -2.24621  SlogP: 2.39352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556048  Sterimol/B1: 3.0672  Sterimol/B2: 4.5434  Sterimol/B3: 4.78563
  Sterimol/B4: 5.39501  Sterimol/L: 20.4969 
 
 Surface and Volume Properties
  Accessible surface: 667.147  Positive charged surface: 467.72  Negative charged surface: 199.427  Volume: 395.125
  Hydrophobic surface: 495.659  Hydrophilic surface: 171.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.