MMsINC Database Search


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MMsINC code: MMs03463728

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C1NC(=O)N(CCOC)C(Cc2ccccc2)=C1C(C)C

InChI:

InChI=1/C17H22N2O3/c1-12(2)15-14(11-13-7-5-4-6-8-13)19(9-10-22-3)17(21)18-16(15)20/h4-8,12H,9-11H2,1-3H3,(H,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2103 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.62526	SlogP: 2.33737	Reactive groups: 0

Topological Properties
Globularity: 0.170775	Sterimol/B1: 3.41699	Sterimol/B2: 3.69668	Sterimol/B3: 3.81447
Sterimol/B4: 7.95787	Sterimol/L: 13.7036

Surface and Volume Properties
Accessible surface: 519.858	Positive charged surface: 363.487	Negative charged surface: 156.371	Volume: 296.75
Hydrophobic surface: 392.146	Hydrophilic surface: 127.712

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.