MMsINC Database Search


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MMsINC code: MMs02569806

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NCC(=O)Nc2ccc(cc2)CC)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7849 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.87585	SlogP: 3.47627	Reactive groups: 0

Topological Properties
Globularity: 0.0134512	Sterimol/B1: 2.36773	Sterimol/B2: 3.61562	Sterimol/B3: 3.96332
Sterimol/B4: 4.82396	Sterimol/L: 22.6968

Surface and Volume Properties
Accessible surface: 639.963	Positive charged surface: 420.654	Negative charged surface: 219.309	Volume: 327.875
Hydrophobic surface: 494.34	Hydrophilic surface: 145.623

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.