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MMsINC code: MMs01005872

Type: Neutral
Formula: C₂₂H₁₈N₄O₃

SMILES:

O1c2cc(NC(=O)CCc3nc4cccnc4n3-c3ccccc3)ccc2OC1

InChI:

InChI=1/C22H18N4O3/c27-21(24-15-8-9-18-19(13-15)29-14-28-18)11-10-20-25-17-7-4-12-23-22(17)26(20)16-5-2-1-3-6-16/h1-9,12-13H,10-11,14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.909 kcal/mol

Physical Properties
Molecular Weight: 386.411 g/mol	logS: -5.20167	SlogP: 3.72047	Reactive groups: 0

Topological Properties
Globularity: 0.0426643	Sterimol/B1: 2.53453	Sterimol/B2: 2.95096	Sterimol/B3: 3.92166
Sterimol/B4: 9.52659	Sterimol/L: 19.6675

Surface and Volume Properties
Accessible surface: 653.848	Positive charged surface: 418.624	Negative charged surface: 235.224	Volume: 357.5
Hydrophobic surface: 527.665	Hydrophilic surface: 126.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.