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CHEMDIV-ZINC06899771

MMsINC code: MMs01058326

Type: Neutral
Formula: C24H24N2O3
SMILES:   o1cccc1CCNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2
InChI:   InChI=1/C24H24N2O3/c1-17-7-2-3-8-18(17)16-26-22-11-5-4-10-20(22)21(23(26)24(27)28)15-25-13-12-19-9-6-14-29-19/h2-11,14,25H,12-13,15-16H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.467 g/mol  logS: -5.25437  SlogP: 5.15429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102718  Sterimol/B1: 3.85978  Sterimol/B2: 4.89315  Sterimol/B3: 5.93615
  Sterimol/B4: 6.18045  Sterimol/L: 18.0968 
 
 Surface and Volume Properties
  Accessible surface: 663.992  Positive charged surface: 386.673  Negative charged surface: 272.175  Volume: 385
  Hydrophobic surface: 556.106  Hydrophilic surface: 107.886
 
 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.