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IBS-ZINC04777055

 MMsINC code: MMs01892671
Type: Neutral
Formula: C26H25N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2cc(C)c(cc2n1)C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H25N5O/c1-14-5-7-18(8-6-14)19-11-23-21(24(32)12-19)13-27-25(29-23)31-26-28-17(4)20-9-15(2)16(3)10-22(20)30-26/h5-10,13,19H,11-12H2,1-4H3,(H,27,28,29,30,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.52 g/mol  logS: -7.82378  SlogP: 5.30975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169288  Sterimol/B1: 3.34987  Sterimol/B2: 3.41699  Sterimol/B3: 4.03112
  Sterimol/B4: 6.89588  Sterimol/L: 22.9853 
 
 Surface and Volume Properties
  Accessible surface: 723.625  Positive charged surface: 464.12  Negative charged surface: 254.097  Volume: 414.75
  Hydrophobic surface: 597.061  Hydrophilic surface: 126.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.