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MMsINC code: MMs01676906

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C(=O)c1ccccc1NCCO)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C19H22N2O4/c1-13-9-14(2)11-15(10-13)21-18(23)12-25-19(24)16-5-3-4-6-17(16)20-7-8-22/h3-6,9-11,20,22H,7-8,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.01 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.3048	SlogP: 2.50314	Reactive groups: 0

Topological Properties
Globularity: 0.0293278	Sterimol/B1: 2.3405	Sterimol/B2: 3.28916	Sterimol/B3: 4.72882
Sterimol/B4: 7.52678	Sterimol/L: 18.6859

Surface and Volume Properties
Accessible surface: 654.351	Positive charged surface: 437.161	Negative charged surface: 217.189	Volume: 332.125
Hydrophobic surface: 518.91	Hydrophilic surface: 135.441

Pharmacophoric Properties
Hydrogen bond donors: 3	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.