MMsINC Database Search


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MMsINC code: MMs00801949

Type: Neutral
Formula: C₂₄H₁₉N₃O₂

SMILES:

O(\N=C(\N)/c1ccc(cc1)C)C(=O)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C24H19N3O2/c1-16-11-13-18(14-12-16)23(25)27-29-24(28)20-15-22(17-7-3-2-4-8-17)26-21-10-6-5-9-19(20)21/h2-15H,1H3,(H2,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.407 kcal/mol

Physical Properties
Molecular Weight: 381.435 g/mol	logS: -7.38587	SlogP: 4.68752	Reactive groups: 0

Topological Properties
Globularity: 0.00180771	Sterimol/B1: 2.27105	Sterimol/B2: 2.51694	Sterimol/B3: 6.56818
Sterimol/B4: 7.06165	Sterimol/L: 19.1383

Surface and Volume Properties
Accessible surface: 670.424	Positive charged surface: 356.064	Negative charged surface: 303.788	Volume: 371.375
Hydrophobic surface: 560.808	Hydrophilic surface: 109.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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.