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NCID-ZINC04802585

 MMsINC code: MMs02407609
Type: Neutral
Formula: C26H28N6O2
SMILES:   O=C(Nc1ccc(cc1)C(NCC)=N)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(NCC)=N
InChI:   InChI=1/C26H28N6O2/c1-3-29-23(27)17-9-13-21(14-10-17)31-25(33)19-5-7-20(8-6-19)26(34)32-22-15-11-18(12-16-22)24(28)30-4-2/h5-16H,3-4H2,1-2H3,(H2,27,29)(H2,28,30)(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.55 g/mol  logS: -6.67306  SlogP: 4.06094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045324  Sterimol/B1: 2.48129  Sterimol/B2: 3.24998  Sterimol/B3: 3.75625
  Sterimol/B4: 5.10449  Sterimol/L: 29.2882 
 
 Surface and Volume Properties
  Accessible surface: 819.854  Positive charged surface: 501.944  Negative charged surface: 317.91  Volume: 448
  Hydrophobic surface: 575.815  Hydrophilic surface: 244.039
 
 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.