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CHEMDIV-ZINC00174502

 MMsINC code: MMs00835601
Type: Neutral
Formula: C20H20N2O3
SMILES:   O(C(=O)C1=NNC(C(=O)c2ccccc2)C1c1ccc(cc1)C)CC
InChI:   InChI=1/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -4.87527  SlogP: 2.85242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111163  Sterimol/B1: 3.06741  Sterimol/B2: 3.77461  Sterimol/B3: 4.45079
  Sterimol/B4: 8.56431  Sterimol/L: 16.483 
 
 Surface and Volume Properties
  Accessible surface: 598.481  Positive charged surface: 368.627  Negative charged surface: 229.854  Volume: 327.5
  Hydrophobic surface: 459.546  Hydrophilic surface: 138.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.