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OTAVA-ZINC01795513

 MMsINC code: MMs02563985
Type: Neutral
Formula: C22H21N7O2
SMILES:   OCCCc1nc2n(n1)C(C(C(=O)Nc1cccnc1)C(N2)=C)c1ccc(cc1)C#N
InChI:   InChI=1/C22H21N7O2/c1-14-19(21(31)26-17-4-2-10-24-13-17)20(16-8-6-15(12-23)7-9-16)29-22(25-14)27-18(28-29)5-3-11-30/h2,4,6-10,13,19-20,30H,1,3,5,11H2,(H,26,31)(H,25,27,28)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.457 g/mol  logS: -3.46589  SlogP: 2.34865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.155879  Sterimol/B1: 2.5467  Sterimol/B2: 2.75583  Sterimol/B3: 6.63513
  Sterimol/B4: 11.9654  Sterimol/L: 18.1142 
 
 Surface and Volume Properties
  Accessible surface: 710.611  Positive charged surface: 477.074  Negative charged surface: 233.537  Volume: 387.375
  Hydrophobic surface: 453.45  Hydrophilic surface: 257.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.