MMsINC Database Search


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MMsINC code: MMs01524609

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)CCN1C(=O)C2C(CC=CC2)C1=O

InChI:

InChI=1/C19H22N2O4/c1-25-14-8-6-13(7-9-14)12-20-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6185 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -1.9975	SlogP: 1.9191	Reactive groups: 0

Topological Properties
Globularity: 0.0404356	Sterimol/B1: 2.36851	Sterimol/B2: 3.2793	Sterimol/B3: 4.06911
Sterimol/B4: 5.78671	Sterimol/L: 20.0981

Surface and Volume Properties
Accessible surface: 626.057	Positive charged surface: 422.96	Negative charged surface: 203.097	Volume: 326.5
Hydrophobic surface: 468.499	Hydrophilic surface: 157.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.