MMsINC Database Search


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MMsINC code: MMs01560498

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O=C1Nc2c(N(C1)C(=O)COC(=O)CC1C3CC(C1)CC3)cccc2

InChI:

InChI=1/C19H22N2O4/c22-17-10-21(16-4-2-1-3-15(16)20-17)18(23)11-25-19(24)9-14-8-12-5-6-13(14)7-12/h1-4,12-14H,5-11H2,(H,20,22)/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.483 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -5.33645	SlogP: 2.3412	Reactive groups: 1

Topological Properties
Globularity: 0.0315643	Sterimol/B1: 3.26121	Sterimol/B2: 3.32938	Sterimol/B3: 3.82232
Sterimol/B4: 7.0115	Sterimol/L: 18.5484

Surface and Volume Properties
Accessible surface: 598.641	Positive charged surface: 395.967	Negative charged surface: 202.674	Volume: 323.375
Hydrophobic surface: 459.072	Hydrophilic surface: 139.569

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

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.