MMsINC Database Search


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MMsINC code: MMs02090674

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1c(-c2ccc(cc2)C)c([nH]c1C)C(=O)C(=O)N(C)C)CC

InChI:

InChI=1/C19H22N2O4/c1-6-25-19(24)14-12(3)20-16(17(22)18(23)21(4)5)15(14)13-9-7-11(2)8-10-13/h7-10,20H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.796 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.27514	SlogP: 2.74614	Reactive groups: 0

Topological Properties
Globularity: 0.0735893	Sterimol/B1: 2.13814	Sterimol/B2: 4.87759	Sterimol/B3: 4.89256
Sterimol/B4: 8.48918	Sterimol/L: 16.4639

Surface and Volume Properties
Accessible surface: 624.962	Positive charged surface: 440.736	Negative charged surface: 184.226	Volume: 335.25
Hydrophobic surface: 506.704	Hydrophilic surface: 118.258

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.