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CHEMSTAR-ZINC04083781

 MMsINC code: MMs01100962
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(N\N=C\c1c2c(n(Cc3ccccc3)c1C)cccc2)c1[nH]nc(c1)C(C)(C)C
InChI:   InChI=1/C25H27N5O/c1-17-20(15-26-29-24(31)21-14-23(28-27-21)25(2,3)4)19-12-8-9-13-22(19)30(17)16-18-10-6-5-7-11-18/h5-15H,16H2,1-4H3,(H,27,28)(H,29,31)/b26-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -5.31101  SlogP: 5.04892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429991  Sterimol/B1: 2.15814  Sterimol/B2: 2.7503  Sterimol/B3: 6.18791
  Sterimol/B4: 8.33848  Sterimol/L: 20.6639 
 
 Surface and Volume Properties
  Accessible surface: 728.754  Positive charged surface: 427.578  Negative charged surface: 295.361  Volume: 418.125
  Hydrophobic surface: 539.969  Hydrophilic surface: 188.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.