MMsINC Database Search


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MMsINC code: MMs01580228

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ncccc1)C(C(=O)Nc1ccccc1C(CC)C)C

InChI:

InChI=1/C19H22N2O3/c1-4-13(2)15-9-5-6-10-16(15)21-18(22)14(3)24-19(23)17-11-7-8-12-20-17/h5-14H,4H2,1-3H3,(H,21,22)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.28 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.69116	SlogP: 3.7791	Reactive groups: 0

Topological Properties
Globularity: 0.0472848	Sterimol/B1: 2.05331	Sterimol/B2: 2.37786	Sterimol/B3: 4.86913
Sterimol/B4: 8.4811	Sterimol/L: 16.9587

Surface and Volume Properties
Accessible surface: 606.767	Positive charged surface: 376.808	Negative charged surface: 229.96	Volume: 327.75
Hydrophobic surface: 463.685	Hydrophilic surface: 143.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.