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CHEMSTAR-ZINC03144307

 MMsINC code: MMs01083989
Type: Neutral
Formula: C28H26N4O4
SMILES:   O(C(=O)c1cc(ccc1)C(Oc1cc2c([nH]cc2CCN)cc1)=O)c1cc2c([nH]cc2C
CN)cc1
InChI:   InChI=1/C28H26N4O4/c29-10-8-19-15-31-25-6-4-21(13-23(19)25)35-27(33)17-2-1-3-18(12-17)28(34)36-22-5-7-26-24(14-22)20(9-11-30)16-32-26/h1-7,12-16,31-32H,8-11,29-30H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.54 g/mol  logS: -5.64558  SlogP: 4.08994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672489  Sterimol/B1: 2.56318  Sterimol/B2: 5.22521  Sterimol/B3: 6.153
  Sterimol/B4: 7.78881  Sterimol/L: 21.3335 
 
 Surface and Volume Properties
  Accessible surface: 844.049  Positive charged surface: 545.7  Negative charged surface: 288.201  Volume: 459.5
  Hydrophobic surface: 552.818  Hydrophilic surface: 291.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0
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Ions/Tautomers related molecules


MMs01083990
CHEMSTAR-ZINC03144307