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MMsINC code: MMs03195620

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N\C(=C/c1cccnc1)\c1[nH]c2c(n1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H18N4O/c1-15-8-10-17(11-9-15)22(27)26-20(13-16-5-4-12-23-14-16)21-24-18-6-2-3-7-19(18)25-21/h2-14H,1H3,(H,24,25)(H,26,27)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.598 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.10548	SlogP: 4.19442	Reactive groups: 0

Topological Properties
Globularity: 0.0471129	Sterimol/B1: 3.04822	Sterimol/B2: 3.87483	Sterimol/B3: 5.32094
Sterimol/B4: 6.77677	Sterimol/L: 17.1963

Surface and Volume Properties
Accessible surface: 624.364	Positive charged surface: 370.203	Negative charged surface: 254.161	Volume: 344.625
Hydrophobic surface: 557.312	Hydrophilic surface: 67.052

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.