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MMsINC code: MMs01623631

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ccc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)cccc2)C

InChI:

InChI=1/C22H18N4O/c1-14(27)23-16-12-10-15(11-13-16)21-24-18-7-3-2-6-17(18)22-25-19-8-4-5-9-20(19)26(21)22/h2-13,21,24H,1H3,(H,23,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.606 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.18763	SlogP: 4.7296	Reactive groups: 0

Topological Properties
Globularity: 0.153588	Sterimol/B1: 2.71246	Sterimol/B2: 5.14739	Sterimol/B3: 6.58056
Sterimol/B4: 7.11754	Sterimol/L: 13.9934

Surface and Volume Properties
Accessible surface: 594.564	Positive charged surface: 350.936	Negative charged surface: 243.628	Volume: 339.75
Hydrophobic surface: 497.369	Hydrophilic surface: 97.195

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.