MMsINC Database Search


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MMsINC code: MMs00496720

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(CNc2ccc(cc2)C(OCC)=O)c1C)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7135 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.43712	SlogP: 3.86344	Reactive groups: 0

Topological Properties
Globularity: 0.0428984	Sterimol/B1: 2.09132	Sterimol/B2: 3.85891	Sterimol/B3: 5.47979
Sterimol/B4: 5.84667	Sterimol/L: 22.5491

Surface and Volume Properties
Accessible surface: 667.965	Positive charged surface: 449.06	Negative charged surface: 218.905	Volume: 343.5
Hydrophobic surface: 503.813	Hydrophilic surface: 164.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.