MMsINC Database Search


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MMsINC code: MMs03367813

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C(Nc1cc(nc2c1cccc2)C)C(=O)Nc1cc(nc2c1cccc2)C

InChI:

InChI=1/C22H18N4O2/c1-13-11-19(15-7-3-5-9-17(15)23-13)25-21(27)22(28)26-20-12-14(2)24-18-10-6-4-8-16(18)20/h3-12H,1-2H3,(H,23,25,27)(H,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.475 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -5.38726	SlogP: 3.97704	Reactive groups: 0

Topological Properties
Globularity: 0.00760211	Sterimol/B1: 1.969	Sterimol/B2: 2.50586	Sterimol/B3: 2.61177
Sterimol/B4: 9.08208	Sterimol/L: 18.036

Surface and Volume Properties
Accessible surface: 639.638	Positive charged surface: 367.605	Negative charged surface: 261.928	Volume: 350.25
Hydrophobic surface: 529.366	Hydrophilic surface: 110.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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.