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MMsINC code: MMs01662518

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)CCCc1c2c([nH]c1)cccc2)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C21H22N2O3/c1-15-6-4-8-17(12-15)23-20(24)14-26-21(25)11-5-7-16-13-22-19-10-3-2-9-18(16)19/h2-4,6,8-10,12-13,22H,5,7,11,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7467 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.67202	SlogP: 3.98089	Reactive groups: 1

Topological Properties
Globularity: 0.0325489	Sterimol/B1: 2.42033	Sterimol/B2: 3.70546	Sterimol/B3: 4.4795
Sterimol/B4: 5.56271	Sterimol/L: 22.0536

Surface and Volume Properties
Accessible surface: 665.008	Positive charged surface: 415.975	Negative charged surface: 245.5	Volume: 346.875
Hydrophobic surface: 530.37	Hydrophilic surface: 134.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.