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ENAMINE-ZINC03461747

 MMsINC code: MMs01457519
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(=O)C)C(=O)NC1(C)c1ccc(cc1)C
InChI:   InChI=1/C21H21N3O4/c1-13-4-8-16(9-5-13)21(3)19(27)24(20(28)23-21)12-18(26)22-17-10-6-15(7-11-17)14(2)25/h4-11H,12H2,1-3H3,(H,22,26)(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.91222  SlogP: 2.91482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510078  Sterimol/B1: 3.00521  Sterimol/B2: 4.22818  Sterimol/B3: 4.44571
  Sterimol/B4: 5.45258  Sterimol/L: 20.3634 
 
 Surface and Volume Properties
  Accessible surface: 651.834  Positive charged surface: 370.508  Negative charged surface: 281.326  Volume: 355.875
  Hydrophobic surface: 472.287  Hydrophilic surface: 179.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.