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PUBCHEM-ZINC05985124

 MMsINC code: MMs03477501
Type: Neutral
Formula: C20H20N4O4
SMILES:   O1N(CC(=O)N)C(C2C1C(=O)N(C2=O)c1ccc(cc1)CC)c1ncccc1
InChI:   InChI=1/C20H20N4O4/c1-2-12-6-8-13(9-7-12)24-19(26)16-17(14-5-3-4-10-22-14)23(11-15(21)25)28-18(16)20(24)27/h3-10,16-18H,2,11H2,1H3,(H2,21,25)/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -3.76834  SlogP: 1.07127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0577886  Sterimol/B1: 3.45234  Sterimol/B2: 4.41073  Sterimol/B3: 5.54328
  Sterimol/B4: 6.4556  Sterimol/L: 17.937 
 
 Surface and Volume Properties
  Accessible surface: 639.966  Positive charged surface: 400.587  Negative charged surface: 239.379  Volume: 349.5
  Hydrophobic surface: 436.213  Hydrophilic surface: 203.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.