MMsINC Database Search


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MMsINC code: MMs01810509

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)c3occc3)cc1)cc(cc2)C(CC)C

InChI:

InChI=1/C22H20N2O3/c1-3-14(2)16-8-11-19-18(13-16)24-22(27-19)15-6-9-17(10-7-15)23-21(25)20-5-4-12-26-20/h4-14H,3H2,1-2H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7264 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -8.44169	SlogP: 5.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0157335	Sterimol/B1: 2.47706	Sterimol/B2: 3.15559	Sterimol/B3: 4.65455
Sterimol/B4: 5.34641	Sterimol/L: 22.658

Surface and Volume Properties
Accessible surface: 660.817	Positive charged surface: 386.372	Negative charged surface: 274.446	Volume: 348.625
Hydrophobic surface: 524.568	Hydrophilic surface: 136.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.