MMsINC Database Search


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MMsINC code: MMs01942446

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C)c1cc2c([nH]c(C(=O)N3CC(CCC3)C(OCC)=O)c2C)cc1

InChI:

InChI=1/C19H24N2O4/c1-4-25-19(23)13-6-5-9-21(11-13)18(22)17-12(2)15-10-14(24-3)7-8-16(15)20-17/h7-8,10,13,20H,4-6,9,11H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6687 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.12293	SlogP: 2.90022	Reactive groups: 0

Topological Properties
Globularity: 0.0682641	Sterimol/B1: 2.27744	Sterimol/B2: 3.86246	Sterimol/B3: 4.83233
Sterimol/B4: 6.65745	Sterimol/L: 20.3654

Surface and Volume Properties
Accessible surface: 623.401	Positive charged surface: 437.314	Negative charged surface: 181.962	Volume: 335.125
Hydrophobic surface: 501.383	Hydrophilic surface: 122.018

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

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.