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ENAMINE-ZINC05936430

 MMsINC code: MMs01645855
Type: Neutral
Formula: C24H20N2O5
SMILES:   O=C1N(C(C(OC(C(=O)Nc2cc3c(cc2)cccc3)C)=O)C)C(=O)c2c1cccc2
InChI:   InChI=1/C24H20N2O5/c1-14(26-22(28)19-9-5-6-10-20(19)23(26)29)24(30)31-15(2)21(27)25-18-12-11-16-7-3-4-8-17(16)13-18/h3-15H,1-2H3,(H,25,27)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -6.87163  SlogP: 3.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447892  Sterimol/B1: 2.62069  Sterimol/B2: 3.45678  Sterimol/B3: 5.77939
  Sterimol/B4: 6.78655  Sterimol/L: 21.5911 
 
 Surface and Volume Properties
  Accessible surface: 698.996  Positive charged surface: 373.955  Negative charged surface: 314.472  Volume: 383.5
  Hydrophobic surface: 536.411  Hydrophilic surface: 162.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.