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PUBCHEM-ZINC06420447

 MMsINC code: MMs03722321
Type: Neutral
Formula: C20H20N4O3
SMILES:   O(Cc1ccc(cc1)C(=O)NC(C(=O)N)C)c1ccc(-n2ccnc2)cc1
InChI:   InChI=1/C20H20N4O3/c1-14(19(21)25)23-20(26)16-4-2-15(3-5-16)12-27-18-8-6-17(7-9-18)24-11-10-22-13-24/h2-11,13-14H,12H2,1H3,(H2,21,25)(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.27715  SlogP: 2.3213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268813  Sterimol/B1: 2.61381  Sterimol/B2: 2.69881  Sterimol/B3: 4.13996
  Sterimol/B4: 4.9738  Sterimol/L: 22.2665 
 
 Surface and Volume Properties
  Accessible surface: 656.566  Positive charged surface: 395.805  Negative charged surface: 260.761  Volume: 346.375
  Hydrophobic surface: 449.753  Hydrophilic surface: 206.813
 
 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.