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ENAMINE-ZINC03448583

 MMsINC code: MMs01448954
Type: Neutral
Formula: C23H24N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CC)C)=O
InChI:   InChI=1/C23H24N2O4/c1-4-15(2)24-22(26)14-29-23(27)19-13-21(16-9-11-17(28-3)12-10-16)25-20-8-6-5-7-18(19)20/h5-13,15H,4,14H2,1-3H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.82947  SlogP: 3.9819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363313  Sterimol/B1: 1.969  Sterimol/B2: 5.60393  Sterimol/B3: 7.64505
  Sterimol/B4: 8.49815  Sterimol/L: 17.2684 
 
 Surface and Volume Properties
  Accessible surface: 709.92  Positive charged surface: 453.734  Negative charged surface: 245.512  Volume: 385.625
  Hydrophobic surface: 567.642  Hydrophilic surface: 142.278
 
 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.