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IBS-ZINC04812239

 MMsINC code: MMs01895784
Type: Neutral
Formula: C25H21N3O2
SMILES:   O1c2c(C3N(N=C(C3)c3ccccc3)C13c1cc(ccc1N(C)C3=O)C)cccc2
InChI:   InChI=1/C25H21N3O2/c1-16-12-13-21-19(14-16)25(24(29)27(21)2)28-22(18-10-6-7-11-23(18)30-25)15-20(26-28)17-8-4-3-5-9-17/h3-14,22H,15H2,1-2H3/t22-,25-/m0/s1

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Potential Energy
Epot(MMFF94)=142.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.09803  SlogP: 4.77492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202439  Sterimol/B1: 2.44087  Sterimol/B2: 6.48085  Sterimol/B3: 6.67264
  Sterimol/B4: 7.2865  Sterimol/L: 15.9222 
 
 Surface and Volume Properties
  Accessible surface: 651.899  Positive charged surface: 393.806  Negative charged surface: 258.093  Volume: 380.625
  Hydrophobic surface: 603.211  Hydrophilic surface: 48.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.