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MAYBRIDGE-ZINC03120141

 MMsINC code: MMs02160546
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C/1Nc2c(cc(cc2)C)\C\1=N/CCC\N=C\1/c2cc(ccc2NC/1=O)C
InChI:   InChI=1/C21H20N4O2/c1-12-4-6-16-14(10-12)18(20(26)24-16)22-8-3-9-23-19-15-11-13(2)5-7-17(15)25-21(19)27/h4-7,10-11H,3,8-9H2,1-2H3,(H,22,24,26)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -5.83005  SlogP: 2.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361363  Sterimol/B1: 2.40187  Sterimol/B2: 4.40821  Sterimol/B3: 4.53475
  Sterimol/B4: 6.40102  Sterimol/L: 19.3215 
 
 Surface and Volume Properties
  Accessible surface: 655.487  Positive charged surface: 413.655  Negative charged surface: 241.832  Volume: 347.875
  Hydrophobic surface: 468.866  Hydrophilic surface: 186.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.