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ENAMINE-ZINC04939128

 MMsINC code: MMs01567889
Type: Tautomer
Formula: C25H28N2O4
SMILES:   O(C)c1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/NC2CCCCC2C)ccc1OC
InChI:   InChI=1/C25H28N2O4/c1-16-8-4-7-11-21(16)26-15-20-18-9-5-6-10-19(18)24(28)27(25(20)29)17-12-13-22(30-2)23(14-17)31-3/h5-6,9-10,12-16,21,26H,4,7-8,11H2,1-3H3/b20-15+/t16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.58136  SlogP: 4.4  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110901  Sterimol/B1: 2.4858  Sterimol/B2: 2.97992  Sterimol/B3: 6.57706
  Sterimol/B4: 7.87016  Sterimol/L: 18.5683 
 
 Surface and Volume Properties
  Accessible surface: 684.581  Positive charged surface: 482.881  Negative charged surface: 201.7  Volume: 407.125
  Hydrophobic surface: 590.654  Hydrophilic surface: 93.927
 
 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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Parent related molecule:


MMs01567888
ENAMINE-ZINC04939128