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PUBCHEM-ZINC04346661

 MMsINC code: MMs03115551
Type: Neutral
Formula: C21H20N4O2
SMILES:   O=C1N(CC=2N(CC=C)C(=O)NC(C1=2)c1ccccc1)Cc1cccnc1
InChI:   InChI=1/C21H20N4O2/c1-2-11-25-17-14-24(13-15-7-6-10-22-12-15)20(26)18(17)19(23-21(25)27)16-8-4-3-5-9-16/h2-10,12,19H,1,11,13-14H2,(H,23,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -3.21745  SlogP: 2.9923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124856  Sterimol/B1: 2.097  Sterimol/B2: 3.03873  Sterimol/B3: 4.47593
  Sterimol/B4: 10.7654  Sterimol/L: 14.8946 
 
 Surface and Volume Properties
  Accessible surface: 605.359  Positive charged surface: 395.598  Negative charged surface: 209.761  Volume: 352.375
  Hydrophobic surface: 445.511  Hydrophilic surface: 159.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.