MMsINC Database Search


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MMsINC code: MMs01208393

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cccc(C)c1OCC(=O)NC(C)C)C

InChI:

InChI=1/C20H22N2O3/c1-12(2)21-18(23)11-24-19-14(4)6-5-7-15(19)20-22-16-9-8-13(3)10-17(16)25-20/h5-10,12H,11H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8264 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -6.21231	SlogP: 4.01504	Reactive groups: 0

Topological Properties
Globularity: 0.0474332	Sterimol/B1: 3.23014	Sterimol/B2: 3.2959	Sterimol/B3: 4.55205
Sterimol/B4: 9.55301	Sterimol/L: 14.938

Surface and Volume Properties
Accessible surface: 621.577	Positive charged surface: 390.053	Negative charged surface: 231.525	Volume: 337.75
Hydrophobic surface: 516.244	Hydrophilic surface: 105.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.