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ASINEX-ZINC04281833

 MMsINC code: MMs00322573
Type: Neutral
Formula: C23H24N6O
SMILES:   O=C(Nc1cc(ccc1)-c1n2N=C(c3c(-c2nn1)cccc3)C)CN1CCCCC1
InChI:   InChI=1/C23H24N6O/c1-16-19-10-3-4-11-20(19)23-26-25-22(29(23)27-16)17-8-7-9-18(14-17)24-21(30)15-28-12-5-2-6-13-28/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -6.77064  SlogP: 3.6222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253047  Sterimol/B1: 3.79635  Sterimol/B2: 3.80786  Sterimol/B3: 4.21917
  Sterimol/B4: 7.66627  Sterimol/L: 19.5924 
 
 Surface and Volume Properties
  Accessible surface: 684.033  Positive charged surface: 453.603  Negative charged surface: 230.43  Volume: 388.25
  Hydrophobic surface: 594.658  Hydrophilic surface: 89.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00322574
ASINEX-ZINC04281833