MMsINC Database Search


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MMsINC code: MMs00702876

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)NC(CNC(=O)c1ccc(OC)cc1)C

InChI:

InChI=1/C19H22N2O4/c1-13(21-19(23)15-6-10-17(25-3)11-7-15)12-20-18(22)14-4-8-16(24-2)9-5-14/h4-11,13H,12H2,1-3H3,(H,20,22)(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2127 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.89945	SlogP: 2.2521	Reactive groups: 0

Topological Properties
Globularity: 0.106954	Sterimol/B1: 2.41027	Sterimol/B2: 3.77424	Sterimol/B3: 4.0051
Sterimol/B4: 10.7205	Sterimol/L: 14.5859

Surface and Volume Properties
Accessible surface: 634.911	Positive charged surface: 427.017	Negative charged surface: 207.894	Volume: 336
Hydrophobic surface: 522.196	Hydrophilic surface: 112.715

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.