MMsINC Database Search


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MMsINC code: MMs02477446

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

Oc1ccccc1C1=NC(NC(C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O/c25-21-14-8-7-13-18(21)20-15-19(16-9-3-1-4-10-16)23-22(24-20)17-11-5-2-6-12-17/h1-14,19,22-23,25H,15H2/t19-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9726 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.63684	SlogP: 4.8057	Reactive groups: 0

Topological Properties
Globularity: 0.136975	Sterimol/B1: 2.78827	Sterimol/B2: 3.49451	Sterimol/B3: 4.33003
Sterimol/B4: 9.42498	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 580.462	Positive charged surface: 332.323	Negative charged surface: 248.139	Volume: 331.75
Hydrophobic surface: 530.515	Hydrophilic surface: 49.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.