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MMsINC code: MMs02030596

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)Nc1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19N3O3/c1-27-19-13-7-9-15(20(19)28-2)22(26)25-16-10-4-3-8-14(16)21-23-17-11-5-6-12-18(17)24-21/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.019 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.56099	SlogP: 4.4994	Reactive groups: 0

Topological Properties
Globularity: 0.0453014	Sterimol/B1: 2.99683	Sterimol/B2: 3.87063	Sterimol/B3: 5.0265
Sterimol/B4: 8.45742	Sterimol/L: 16.7992

Surface and Volume Properties
Accessible surface: 628.341	Positive charged surface: 410.889	Negative charged surface: 217.452	Volume: 353.875
Hydrophobic surface: 570.459	Hydrophilic surface: 57.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.