MMsINC Database Search


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MMsINC code: MMs03153407

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CCC(=O)N(C)C)cc1

InChI:

InChI=1/C19H22N2O3/c1-21(2)19(23)13-12-18(22)20-16-8-10-17(11-9-16)24-14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1243 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.23567	SlogP: 3.3389	Reactive groups: 0

Topological Properties
Globularity: 0.0223357	Sterimol/B1: 3.17881	Sterimol/B2: 3.50648	Sterimol/B3: 3.94424
Sterimol/B4: 4.28407	Sterimol/L: 21.8785

Surface and Volume Properties
Accessible surface: 637.37	Positive charged surface: 442.447	Negative charged surface: 194.923	Volume: 328.875
Hydrophobic surface: 553.559	Hydrophilic surface: 83.811

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.