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IBS-ZINC04735619

 MMsINC code: MMs01890913
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C(=O)C=1C(n2c3c(nc2NC=1c1ccccc1)cccc3)c1ccncc1)CC
InChI:   InChI=1/C24H20N4O2/c1-2-30-23(29)20-21(16-8-4-3-5-9-16)27-24-26-18-10-6-7-11-19(18)28(24)22(20)17-12-14-25-15-13-17/h3-15,22H,2H2,1H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.83963  SlogP: 4.5161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18386  Sterimol/B1: 2.1395  Sterimol/B2: 2.29783  Sterimol/B3: 7.143
  Sterimol/B4: 9.5741  Sterimol/L: 15.8044 
 
 Surface and Volume Properties
  Accessible surface: 641.688  Positive charged surface: 423.699  Negative charged surface: 217.989  Volume: 379.375
  Hydrophobic surface: 535.33  Hydrophilic surface: 106.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.