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MMsINC code: MMs01344625

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H22N2O3/c1-14-9-15(2)11-17(10-14)23-20(24)13-26-21(25)8-7-16-12-22-19-6-4-3-5-18(16)19/h3-6,9-12,22H,7-8,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8881 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.94417	SlogP: 3.89921	Reactive groups: 1

Topological Properties
Globularity: 0.0567117	Sterimol/B1: 2.47597	Sterimol/B2: 3.7224	Sterimol/B3: 4.8467
Sterimol/B4: 6.5013	Sterimol/L: 20.3322

Surface and Volume Properties
Accessible surface: 666.968	Positive charged surface: 415.256	Negative charged surface: 247.174	Volume: 346.25
Hydrophobic surface: 534.7	Hydrophilic surface: 132.268

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.