MMsINC Database Search


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MMsINC code: MMs01428717

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(C)c1ccccc1C(NC(=O)CNC(=O)COc1ccccc1)C

InChI:

InChI=1/C19H22N2O4/c1-14(16-10-6-7-11-17(16)24-2)21-18(22)12-20-19(23)13-25-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7203 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.92589	SlogP: 2.1631	Reactive groups: 0

Topological Properties
Globularity: 0.0291146	Sterimol/B1: 2.00289	Sterimol/B2: 4.5178	Sterimol/B3: 5.45402
Sterimol/B4: 5.57792	Sterimol/L: 20.4259

Surface and Volume Properties
Accessible surface: 651.44	Positive charged surface: 421.131	Negative charged surface: 230.309	Volume: 334.125
Hydrophobic surface: 531.645	Hydrophilic surface: 119.795

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.