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ENAMINE-ZINC04939128

 MMsINC code: MMs01567888
Type: Neutral
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)=144.017 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: 0.196802  Sterimol/B1: 2.20436  Sterimol/B2: 3.41339  Sterimol/B3: 8.08583
  Sterimol/B4: 10.5178  Sterimol/L: 15.7646 
 
 Surface and Volume Properties
  Accessible surface: 705.208  Positive charged surface: 503.582  Negative charged surface: 201.626  Volume: 411
  Hydrophobic surface: 630.462  Hydrophilic surface: 74.746
 
 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


MMs01567889
ENAMINE-ZINC04939128