MMsINC Database Search


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MMsINC code: MMs00687982

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-2-27-18-10-6-8-16(14-18)22(26)23-17-9-5-7-15(13-17)21-24-19-11-3-4-12-20(19)25-21/h3-14H,2H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5086 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.83782	SlogP: 4.8809	Reactive groups: 0

Topological Properties
Globularity: 0.0146722	Sterimol/B1: 2.566	Sterimol/B2: 3.15695	Sterimol/B3: 3.73243
Sterimol/B4: 9.34364	Sterimol/L: 19.2604

Surface and Volume Properties
Accessible surface: 653.819	Positive charged surface: 383.9	Negative charged surface: 269.919	Volume: 348.125
Hydrophobic surface: 551.619	Hydrophilic surface: 102.2

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.