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IBS-ZINC02431396

 MMsINC code: MMs01861943
Type: Neutral
Formula: C23H24N4
SMILES:   n12nc(C)c(c1N=C(C)C(CC)=C2NCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H24N4/c1-4-20-16(2)25-23-21(19-13-9-6-10-14-19)17(3)26-27(23)22(20)24-15-18-11-7-5-8-12-18/h5-14,24H,4,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.473 g/mol  logS: -6.07214  SlogP: 5.59932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754452  Sterimol/B1: 2.38873  Sterimol/B2: 2.40865  Sterimol/B3: 4.83626
  Sterimol/B4: 9.08899  Sterimol/L: 18.3409 
 
 Surface and Volume Properties
  Accessible surface: 660.27  Positive charged surface: 400.159  Negative charged surface: 260.111  Volume: 369.375
  Hydrophobic surface: 617.225  Hydrophilic surface: 43.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.