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CHEMDIV-ZINC06720804

MMsINC code: MMs01000317

Type: Neutral
Formula: C20H18N4O4
SMILES:   O=C1N(C)C(=O)NC1(N1C(c2ccccc2)C(=O)N(C)C1=O)c1ccccc1
InChI:   InChI=1/C20H18N4O4/c1-22-16(25)15(13-9-5-3-6-10-13)24(19(22)28)20(14-11-7-4-8-12-14)17(26)23(2)18(27)21-20/h3-12,15H,1-2H3,(H,21,27)/t15-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.6788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.388 g/mol  logS: -3.96421  SlogP: 2.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21517  Sterimol/B1: 2.12339  Sterimol/B2: 3.26254  Sterimol/B3: 4.92039
  Sterimol/B4: 10.0403  Sterimol/L: 14.4039 
 
 Surface and Volume Properties
  Accessible surface: 562.187  Positive charged surface: 344.927  Negative charged surface: 217.259  Volume: 341.25
  Hydrophobic surface: 439.792  Hydrophilic surface: 122.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.