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CHEMDIV-ZINC02714295

 MMsINC code: MMs00885333
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CC)c1ccccc1Nc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C27H24N4O/c1-3-32-24-15-8-7-14-23(24)30-26-25-22(20-11-5-4-6-12-20)17-31(27(25)29-18-28-26)21-13-9-10-19(2)16-21/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)=134.706 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: 0.0641319  Sterimol/B1: 2.61825  Sterimol/B2: 4.60108  Sterimol/B3: 5.26438
  Sterimol/B4: 8.06762  Sterimol/L: 18.0014 
 
 Surface and Volume Properties
  Accessible surface: 701.656  Positive charged surface: 449.184  Negative charged surface: 248.57  Volume: 420.875
  Hydrophobic surface: 622.433  Hydrophilic surface: 79.223
 
 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.