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PUBCHEM-ZINC02919373

 MMsINC code: MMs02959571
Type: Neutral
Formula: C20H21N5O2
SMILES:   O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(C1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H21N5O2/c1-13(2)14-6-8-15(9-7-14)18-11-19(24-20(23-18)21-12-22-24)16-4-3-5-17(10-16)25(26)27/h3-10,12-13,18-19H,11H2,1-2H3,(H,21,22,23)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.421 g/mol  logS: -6.45659  SlogP: 4.647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959942  Sterimol/B1: 4.14032  Sterimol/B2: 4.631  Sterimol/B3: 5.21762
  Sterimol/B4: 5.92057  Sterimol/L: 17.7118 
 
 Surface and Volume Properties
  Accessible surface: 622.558  Positive charged surface: 365.182  Negative charged surface: 257.376  Volume: 345
  Hydrophobic surface: 401.996  Hydrophilic surface: 220.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.