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PUBCHEM-ZINC05917638

 MMsINC code: MMs03443080
Type: Neutral
Formula: C23H20N4O3
SMILES:   O1C(c2ccc(OC)cc2)C(n2nnc3c2cccc3)N(Cc2ccccc2)C1=O
InChI:   InChI=1/C23H20N4O3/c1-29-18-13-11-17(12-14-18)21-22(27-20-10-6-5-9-19(20)24-25-27)26(23(28)30-21)15-16-7-3-2-4-8-16/h2-14,21-22H,15H2,1H3/t21-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -4.80982  SlogP: 4.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277012  Sterimol/B1: 3.254  Sterimol/B2: 4.03572  Sterimol/B3: 5.80318
  Sterimol/B4: 9.64146  Sterimol/L: 15.2121 
 
 Surface and Volume Properties
  Accessible surface: 644.42  Positive charged surface: 368.332  Negative charged surface: 276.088  Volume: 379.375
  Hydrophobic surface: 527.222  Hydrophilic surface: 117.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.