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CHEMDIV-ZINC01512289

MMsINC code: MMs00867103

Type: Neutral
Formula: C28H24N2O5
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)
cc1
InChI:   InChI=1/C28H24N2O5/c1-2-34-28(33)25-20(14-15-30-26(31)21-10-6-7-11-22(21)27(30)32)23-16-19(12-13-24(23)29-25)35-17-18-8-4-3-5-9-18/h3-13,16,29H,2,14-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.509 g/mol  logS: -6.73414  SlogP: 5.02867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297827  Sterimol/B1: 2.09577  Sterimol/B2: 3.58199  Sterimol/B3: 3.72501
  Sterimol/B4: 14.4247  Sterimol/L: 18.5242 
 
 Surface and Volume Properties
  Accessible surface: 788.358  Positive charged surface: 479.578  Negative charged surface: 304.49  Volume: 444.375
  Hydrophobic surface: 640.632  Hydrophilic surface: 147.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.