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ASINEX-ZINC01326495

 MMsINC code: MMs00235464
Type: Neutral
Formula: C24H28N4O3
SMILES:   O(C(=O)c1ccc(NC(=O)N2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)cc1)CC
InChI:   InChI=1/C24H28N4O3/c1-4-31-23(29)18-5-7-19(8-6-18)25-24(30)28-11-9-17(10-12-28)22-26-20-13-15(2)16(3)14-21(20)27-22/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,25,30)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -5.48681  SlogP: 4.76794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428956  Sterimol/B1: 2.21341  Sterimol/B2: 3.56321  Sterimol/B3: 6.29692
  Sterimol/B4: 6.45364  Sterimol/L: 23.9329 
 
 Surface and Volume Properties
  Accessible surface: 745.684  Positive charged surface: 502.671  Negative charged surface: 243.013  Volume: 411.25
  Hydrophobic surface: 613.204  Hydrophilic surface: 132.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.