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ASINEX-ZINC05001924

 MMsINC code: MMs00431208
Type: Neutral
Formula: C24H24N6O
SMILES:   O=C(Nc1c2c(ccc1)cccc2)CN1CCC(CC1)c1[nH]nc(n1)-c1ccncc1
InChI:   InChI=1/C24H24N6O/c31-22(26-21-7-3-5-17-4-1-2-6-20(17)21)16-30-14-10-19(11-15-30)24-27-23(28-29-24)18-8-12-25-13-9-18/h1-9,12-13,19H,10-11,14-16H2,(H,26,31)(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.497 g/mol  logS: -5.47689  SlogP: 3.838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296372  Sterimol/B1: 2.097  Sterimol/B2: 3.49427  Sterimol/B3: 5.25234
  Sterimol/B4: 5.80871  Sterimol/L: 22.7512 
 
 Surface and Volume Properties
  Accessible surface: 711.634  Positive charged surface: 488.957  Negative charged surface: 212.32  Volume: 398.25
  Hydrophobic surface: 606.553  Hydrophilic surface: 105.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00431209
ASINEX-ZINC05001924