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NCID-ZINC04896446

 MMsINC code: MMs02413530
Type: Neutral
Formula: C28H32N6O2
SMILES:   O=C(Nc1ccc(cc1)C(NC(C)C)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NC(C)
C)=N
InChI:   InChI=1/C28H32N6O2/c1-17(2)31-25(29)19-9-13-23(14-10-19)33-27(35)21-5-7-22(8-6-21)28(36)34-24-15-11-20(12-16-24)26(30)32-18(3)4/h5-18H,1-4H3,(H2,29,31)(H2,30,32)(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.604 g/mol  logS: -7.32748  SlogP: 4.83794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00832691  Sterimol/B1: 3.16724  Sterimol/B2: 3.79517  Sterimol/B3: 3.83963
  Sterimol/B4: 4.9895  Sterimol/L: 29.2398 
 
 Surface and Volume Properties
  Accessible surface: 867.914  Positive charged surface: 523.716  Negative charged surface: 344.198  Volume: 484.75
  Hydrophobic surface: 611.704  Hydrophilic surface: 256.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.