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PUBCHEM-ZINC01472060

 MMsINC code: MMs02811055
Type: Neutral
Formula: C24H24N4O3
SMILES:   O1c2n(nc(c2C(C(C#N)=C1N)c1cccc(OCC)c1OCC)C)-c1ccccc1
InChI:   InChI=1/C24H24N4O3/c1-4-29-19-13-9-12-17(22(19)30-5-2)21-18(14-25)23(26)31-24-20(21)15(3)27-28(24)16-10-7-6-8-11-16/h6-13,21H,4-5,26H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.481 g/mol  logS: -5.82119  SlogP: 4.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292681  Sterimol/B1: 2.05824  Sterimol/B2: 2.15352  Sterimol/B3: 8.19576
  Sterimol/B4: 8.97491  Sterimol/L: 15.3584 
 
 Surface and Volume Properties
  Accessible surface: 659.251  Positive charged surface: 400.729  Negative charged surface: 258.522  Volume: 398.625
  Hydrophobic surface: 506.737  Hydrophilic surface: 152.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.