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CHEMDIV-ZINC06794784

 MMsINC code: MMs01024904
Type: Neutral
Formula: C24H24N2O4
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2
InChI:   InChI=1/C24H24N2O4/c1-29-19-9-10-20-21(15-25-12-11-18-8-5-13-30-18)23(24(27)28)26(22(20)14-19)16-17-6-3-2-4-7-17/h2-10,13-14,25H,11-12,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -4.83083  SlogP: 4.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472344  Sterimol/B1: 2.20321  Sterimol/B2: 3.6564  Sterimol/B3: 3.65741
  Sterimol/B4: 11.3864  Sterimol/L: 18.7649 
 
 Surface and Volume Properties
  Accessible surface: 701.226  Positive charged surface: 437.304  Negative charged surface: 259.2  Volume: 394.375
  Hydrophobic surface: 583.057  Hydrophilic surface: 118.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.