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CHEMDIV-ZINC06721666

 MMsINC code: MMs01001296
Type: Neutral
Formula: C25H24N2O4
SMILES:   O1c2c(C3N(N=C(C3)c3cc(ccc3O)C)C1c1ccc(OC)cc1OC)cccc2
InChI:   InChI=1/C25H24N2O4/c1-15-8-11-22(28)19(12-15)20-14-21-17-6-4-5-7-23(17)31-25(27(21)26-20)18-10-9-16(29-2)13-24(18)30-3/h4-13,21,25,28H,14H2,1-3H3/t21-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.41667  SlogP: 5.15112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103381  Sterimol/B1: 3.81413  Sterimol/B2: 4.21688  Sterimol/B3: 5.36021
  Sterimol/B4: 8.98442  Sterimol/L: 16.2662 
 
 Surface and Volume Properties
  Accessible surface: 681.883  Positive charged surface: 473.646  Negative charged surface: 208.236  Volume: 399.25
  Hydrophobic surface: 629.545  Hydrophilic surface: 52.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.