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CHEMDIV-ZINC06794104

 MMsINC code: MMs01024669
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cccc2
InChI:   InChI=1/C25H24N2O3/c1-2-18-9-11-19(12-10-18)17-27-23-8-4-3-7-21(23)22(24(27)25(28)29)16-26-14-13-20-6-5-15-30-20/h2-12,15,26H,1,13-14,16-17H2,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.87714  SlogP: 5.48887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058279  Sterimol/B1: 2.13438  Sterimol/B2: 3.79426  Sterimol/B3: 6.01773
  Sterimol/B4: 7.44227  Sterimol/L: 20.8427 
 
 Surface and Volume Properties
  Accessible surface: 699.302  Positive charged surface: 394.156  Negative charged surface: 300.51  Volume: 400.375
  Hydrophobic surface: 554.218  Hydrophilic surface: 145.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.