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CHEMDIV-ZINC02714935

 MMsINC code: MMs00885431
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CC)c1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C27H24N4O/c1-3-32-23-14-12-21(13-15-23)30-26-25-24(20-9-5-4-6-10-20)17-31(27(25)29-18-28-26)22-11-7-8-19(2)16-22/h4-18H,3H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.74204  SlogP: 6.53822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449525  Sterimol/B1: 2.83263  Sterimol/B2: 3.53282  Sterimol/B3: 4.12538
  Sterimol/B4: 9.86601  Sterimol/L: 20.5893 
 
 Surface and Volume Properties
  Accessible surface: 742.025  Positive charged surface: 463.717  Negative charged surface: 272.922  Volume: 421.375
  Hydrophobic surface: 651.431  Hydrophilic surface: 90.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.