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OTAVA-ZINC00941703

 MMsINC code: MMs02556818
Type: Neutral
Formula: C28H26N2O5
SMILES:   O=C1N(C(Cc2ccccc2)C(OCC(=O)Nc2ccccc2C(C)C)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C28H26N2O5/c1-18(2)20-12-8-9-15-23(20)29-25(31)17-35-28(34)24(16-19-10-4-3-5-11-19)30-26(32)21-13-6-7-14-22(21)27(30)33/h3-15,18,24H,16-17H2,1-2H3,(H,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.525 g/mol  logS: -7.35961  SlogP: 4.19917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389391  Sterimol/B1: 2.8196  Sterimol/B2: 3.72247  Sterimol/B3: 5.01232
  Sterimol/B4: 8.58934  Sterimol/L: 19.1943 
 
 Surface and Volume Properties
  Accessible surface: 778.186  Positive charged surface: 444.876  Negative charged surface: 333.309  Volume: 449.125
  Hydrophobic surface: 624.77  Hydrophilic surface: 153.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.