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CHEMBRIDGE-ZINC04785270

 MMsINC code: MMs00786724
Type: Neutral
Formula: C26H21N3O2
SMILES:   O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)\C=C\c2c3c(n(c2)C)cccc3)ccc1
InChI:   InChI=1/C26H21N3O2/c1-28-17-18(21-10-4-6-13-24(21)28)14-15-25-27-23-12-5-3-11-22(23)26(30)29(25)19-8-7-9-20(16-19)31-2/h3-17H,1-2H3/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -6.41733  SlogP: 5.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565823  Sterimol/B1: 3.93612  Sterimol/B2: 4.21473  Sterimol/B3: 5.78126
  Sterimol/B4: 9.13312  Sterimol/L: 16.5583 
 
 Surface and Volume Properties
  Accessible surface: 709.976  Positive charged surface: 425.411  Negative charged surface: 277.769  Volume: 399.875
  Hydrophobic surface: 642.071  Hydrophilic surface: 67.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.