MMsINC Database Search


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MMsINC code: MMs01148545

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC)\N(Cc1ccccc1)C

InChI:

InChI=1/C19H22N2O3/c1-4-24-19(21(2)14-15-9-6-5-7-10-15)20-18(22)16-11-8-12-17(13-16)23-3/h5-13H,4,14H2,1-3H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1569 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.12941	SlogP: 3.6263	Reactive groups: 0

Topological Properties
Globularity: 0.0677129	Sterimol/B1: 2.49073	Sterimol/B2: 3.95911	Sterimol/B3: 4.16845
Sterimol/B4: 8.35138	Sterimol/L: 17.7632

Surface and Volume Properties
Accessible surface: 612.796	Positive charged surface: 429.942	Negative charged surface: 182.854	Volume: 335
Hydrophobic surface: 555.863	Hydrophilic surface: 56.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.