MMsINC Database Search


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MMsINC code: MMs00280393

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1CCc2c(cccc2)C1CNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3/c1-13-6-8-15(9-7-13)21-19(23)18(22)20-12-17-16-5-3-2-4-14(16)10-11-24-17/h2-9,17H,10-12H2,1H3,(H,20,22)(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.143 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.32787	SlogP: 2.45919	Reactive groups: 0

Topological Properties
Globularity: 0.0307224	Sterimol/B1: 2.97867	Sterimol/B2: 3.977	Sterimol/B3: 4.15699
Sterimol/B4: 5.27851	Sterimol/L: 19.7175

Surface and Volume Properties
Accessible surface: 606.319	Positive charged surface: 384.008	Negative charged surface: 222.31	Volume: 314.875
Hydrophobic surface: 501.145	Hydrophilic surface: 105.174

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.