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ENAMINE-ZINC06641573

 MMsINC code: MMs01689058
Type: Neutral
Formula: C24H22N2O4
SMILES:   O(C)c1ccc(cc1)\C=C\1/CCCc2c/1nc1c(cccc1)c2C(OCC(=O)N)=O
InChI:   InChI=1/C24H22N2O4/c1-29-17-11-9-15(10-12-17)13-16-5-4-7-19-22(24(28)30-14-21(25)27)18-6-2-3-8-20(18)26-23(16)19/h2-3,6,8-13H,4-5,7,14H2,1H3,(H2,25,27)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.67489  SlogP: 3.76237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455583  Sterimol/B1: 3.10868  Sterimol/B2: 3.89944  Sterimol/B3: 4.54693
  Sterimol/B4: 8.54026  Sterimol/L: 19.4617 
 
 Surface and Volume Properties
  Accessible surface: 682.573  Positive charged surface: 435.853  Negative charged surface: 241.126  Volume: 380.125
  Hydrophobic surface: 509.575  Hydrophilic surface: 172.998
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.