MMsINC Database Search


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MMsINC code: MMs00393751

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O=C1N(CC)C(=O)C2C1C(NC2(C(OCC)=O)C)c1ccccc1C

InChI:

InChI=1/C19H24N2O4/c1-5-21-16(22)13-14(17(21)23)19(4,18(24)25-6-2)20-15(13)12-10-8-7-9-11(12)3/h7-10,13-15,20H,5-6H2,1-4H3/t13-,14-,15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8017 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.25363	SlogP: 1.67772	Reactive groups: 0

Topological Properties
Globularity: 0.19341	Sterimol/B1: 2.97784	Sterimol/B2: 3.3288	Sterimol/B3: 4.71699
Sterimol/B4: 8.4879	Sterimol/L: 13.8901

Surface and Volume Properties
Accessible surface: 573.225	Positive charged surface: 371.565	Negative charged surface: 201.66	Volume: 330.375
Hydrophobic surface: 430.261	Hydrophilic surface: 142.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.