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PUBCHEM-ZINC04157776

 MMsINC code: MMs03094781
Type: Neutral
Formula: C24H26N4O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccccc1C
InChI:   InChI=1/C24H26N4O5/c1-14-7-5-6-8-17(14)26-24(30)28-10-9-18-16(13-28)23(29)27-22(25-18)15-11-19(31-2)21(33-4)20(12-15)32-3/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.495 g/mol  logS: -4.81692  SlogP: 3.08912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514903  Sterimol/B1: 3.21788  Sterimol/B2: 3.30651  Sterimol/B3: 4.92756
  Sterimol/B4: 8.40632  Sterimol/L: 21.1896 
 
 Surface and Volume Properties
  Accessible surface: 742.707  Positive charged surface: 551.268  Negative charged surface: 191.439  Volume: 421.75
  Hydrophobic surface: 618.66  Hydrophilic surface: 124.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.