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ENAMINE-ZINC03341705

 MMsINC code: MMs01383490
Type: Neutral
Formula: C23H20N4O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)N(CCC#N)c1ccccc1)=O)CCC2
InChI:   InChI=1/C23H20N4O4/c24-11-5-13-26(17-6-2-1-3-7-17)21(28)15-31-23(30)16-9-10-18-19(14-16)25-20-8-4-12-27(20)22(18)29/h1-3,6-7,9-10,14H,4-5,8,12-13,15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -4.84945  SlogP: 3.06988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232289  Sterimol/B1: 2.18847  Sterimol/B2: 3.50362  Sterimol/B3: 3.78511
  Sterimol/B4: 9.3238  Sterimol/L: 21.0455 
 
 Surface and Volume Properties
  Accessible surface: 705.405  Positive charged surface: 426.085  Negative charged surface: 279.32  Volume: 386.875
  Hydrophobic surface: 498.782  Hydrophilic surface: 206.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.