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MMsINC code: MMs03340664

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(NNC(=C)c1ccccc1)c1[nH]nc(c1)-c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H18N4O/c1-15(16-8-3-2-4-9-16)23-26-22(27)21-14-20(24-25-21)19-13-7-11-17-10-5-6-12-18(17)19/h2-14,23H,1H2,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.19 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.42	SlogP: 4.1352	Reactive groups: 1

Topological Properties
Globularity: 0.017932	Sterimol/B1: 2.097	Sterimol/B2: 3.16479	Sterimol/B3: 3.98951
Sterimol/B4: 6.53545	Sterimol/L: 20.7344

Surface and Volume Properties
Accessible surface: 641.636	Positive charged surface: 315.6	Negative charged surface: 314.897	Volume: 343.875
Hydrophobic surface: 497.896	Hydrophilic surface: 143.74

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.