MMsINC Database Search


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MMsINC code: MMs01362943

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O(C(=O)CCc1c2c([nH]c1)cccc2)CC(=O)Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2278 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.63072	SlogP: 3.89921	Reactive groups: 1

Topological Properties
Globularity: 0.056905	Sterimol/B1: 1.969	Sterimol/B2: 4.52525	Sterimol/B3: 4.82755
Sterimol/B4: 7.73553	Sterimol/L: 19.4942

Surface and Volume Properties
Accessible surface: 660.119	Positive charged surface: 406.975	Negative charged surface: 248.607	Volume: 347.125
Hydrophobic surface: 539.031	Hydrophilic surface: 121.088

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.