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CHEMDIV-ZINC07001540

 MMsINC code: MMs01069642
Type: Neutral
Formula: C26H22N4O
SMILES:   O=C(Nc1ccc(cc1)C)c1c2n(nc1)C(C=C(N2)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H22N4O/c1-18-12-14-21(15-13-18)28-26(31)22-17-27-30-24(20-10-6-3-7-11-20)16-23(29-25(22)30)19-8-4-2-5-9-19/h2-17,24,29H,1H3,(H,28,31)/t24-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.489 g/mol  logS: -6.52257  SlogP: 5.59532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761956  Sterimol/B1: 3.91023  Sterimol/B2: 4.47847  Sterimol/B3: 6.27053
  Sterimol/B4: 7.19933  Sterimol/L: 17.9352 
 
 Surface and Volume Properties
  Accessible surface: 710.393  Positive charged surface: 405.587  Negative charged surface: 304.806  Volume: 403
  Hydrophobic surface: 646.96  Hydrophilic surface: 63.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.