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CHEMDIV-ZINC06794748

 MMsINC code: MMs01024887
Type: Neutral
Formula: C23H28N2O4
SMILES:   O(C)c1cc2n(Cc3ccccc3)c(C(O)=O)c(c2cc1)CNCCCOCC
InChI:   InChI=1/C23H28N2O4/c1-3-29-13-7-12-24-15-20-19-11-10-18(28-2)14-21(19)25(22(20)23(26)27)16-17-8-5-4-6-9-17/h4-6,8-11,14,24H,3,7,12-13,15-16H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -3.92151  SlogP: 4.4454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424592  Sterimol/B1: 2.83122  Sterimol/B2: 4.34758  Sterimol/B3: 5.86811
  Sterimol/B4: 7.71476  Sterimol/L: 20.4476 
 
 Surface and Volume Properties
  Accessible surface: 718.116  Positive charged surface: 510.406  Negative charged surface: 202.511  Volume: 401.625
  Hydrophobic surface: 581.743  Hydrophilic surface: 136.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.