MMsINC Database Search


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MMsINC code: MMs02286078

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O=C1N(C)C(c2c3c([nH]c2)cccc3)C(=O)N(C)C1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N4O2/c1-25-19(15-11-23-17-9-5-3-7-13(15)17)22(28)26(2)20(21(25)27)16-12-24-18-10-6-4-8-14(16)18/h3-12,19-20,23-24H,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.569 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -3.98814	SlogP: 3.553	Reactive groups: 0

Topological Properties
Globularity: 0.197015	Sterimol/B1: 2.12504	Sterimol/B2: 2.55444	Sterimol/B3: 7.09765
Sterimol/B4: 7.57864	Sterimol/L: 15.6955

Surface and Volume Properties
Accessible surface: 583.307	Positive charged surface: 378.622	Negative charged surface: 197.675	Volume: 351.875
Hydrophobic surface: 475.568	Hydrophilic surface: 107.739

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.