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IBS-ZINC04740395

 MMsINC code: MMs01891264
Type: Neutral
Formula: C21H26N6O
SMILES:   O=C(\N=C(/Nc1nc(cc(n1)C)C)\NCCc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C21H26N6O/c1-13(2)19(28)26-20(27-21-24-14(3)11-15(4)25-21)22-10-9-16-12-23-18-8-6-5-7-17(16)18/h5-8,11-13,23H,9-10H2,1-4H3,(H2,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.48 g/mol  logS: -4.57182  SlogP: 3.35751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078085  Sterimol/B1: 4.13042  Sterimol/B2: 5.09346  Sterimol/B3: 6.11883
  Sterimol/B4: 7.59362  Sterimol/L: 16.932 
 
 Surface and Volume Properties
  Accessible surface: 683.063  Positive charged surface: 455.575  Negative charged surface: 222.928  Volume: 378.25
  Hydrophobic surface: 526.504  Hydrophilic surface: 156.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.