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IBS-ZINC02423488

 MMsINC code: MMs01859274
Type: Neutral
Formula: C20H28N6O
SMILES:   O(C)c1cc2c(nc(nc2C)NC=2NCN(CN=2)C2CCCCCC2)cc1
InChI:   InChI=1/C20H28N6O/c1-14-17-11-16(27-2)9-10-18(17)24-20(23-14)25-19-21-12-26(13-22-19)15-7-5-3-4-6-8-15/h9-11,15H,3-8,12-13H2,1-2H3,(H2,21,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -4.6821  SlogP: 3.25772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388238  Sterimol/B1: 2.73297  Sterimol/B2: 3.91276  Sterimol/B3: 3.95913
  Sterimol/B4: 8.48104  Sterimol/L: 17.2839 
 
 Surface and Volume Properties
  Accessible surface: 637.537  Positive charged surface: 494.077  Negative charged surface: 138.454  Volume: 363
  Hydrophobic surface: 512.357  Hydrophilic surface: 125.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.