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MMsINC code: MMs01226323

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-26-15-8-6-7-14(13-15)21(25)24-17-10-3-2-9-16(17)20-22-18-11-4-5-12-19(18)23-20/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7134 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.51061	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.0142498	Sterimol/B1: 2.06356	Sterimol/B2: 3.26847	Sterimol/B3: 5.91738
Sterimol/B4: 7.76424	Sterimol/L: 16.6863

Surface and Volume Properties
Accessible surface: 595.217	Positive charged surface: 353.878	Negative charged surface: 241.34	Volume: 328.375
Hydrophobic surface: 528.828	Hydrophilic surface: 66.389

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.