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ASINEX-ZINC01330418

 MMsINC code: MMs00237243
Type: Neutral
Formula: C24H26N4O3
SMILES:   O1CCCC1CNc1n2C=C(C=Cc2nc1C1=Cc2cc(OCC)ccc2NC1=O)C
InChI:   InChI=1/C24H26N4O3/c1-3-30-17-7-8-20-16(11-17)12-19(24(29)26-20)22-23(25-13-18-5-4-10-31-18)28-14-15(2)6-9-21(28)27-22/h6-9,11-12,14,18,25H,3-5,10,13H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -4.57372  SlogP: 4.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212914  Sterimol/B1: 2.52268  Sterimol/B2: 4.01301  Sterimol/B3: 5.02262
  Sterimol/B4: 8.40244  Sterimol/L: 19.2298 
 
 Surface and Volume Properties
  Accessible surface: 710.536  Positive charged surface: 479.338  Negative charged surface: 231.198  Volume: 402.25
  Hydrophobic surface: 590.149  Hydrophilic surface: 120.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.