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ENAMINE-ZINC03408104

 MMsINC code: MMs01424036
Type: Neutral
Formula: C24H23N3O4
SMILES:   O(C(C(=O)Nc1cc(ccc1C)C)c1ccccc1)C(=O)c1ccc(NC(=O)N)cc1
InChI:   InChI=1/C24H23N3O4/c1-15-8-9-16(2)20(14-15)27-22(28)21(17-6-4-3-5-7-17)31-23(29)18-10-12-19(13-11-18)26-24(25)30/h3-14,21H,1-2H3,(H,27,28)(H3,25,26,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -6.31463  SlogP: 4.42634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932838  Sterimol/B1: 2.38061  Sterimol/B2: 3.42577  Sterimol/B3: 6.25771
  Sterimol/B4: 10.1728  Sterimol/L: 19.8743 
 
 Surface and Volume Properties
  Accessible surface: 724.62  Positive charged surface: 427.44  Negative charged surface: 297.18  Volume: 398.125
  Hydrophobic surface: 547.381  Hydrophilic surface: 177.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.