MMsINC Database Search


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MMsINC code: MMs00467727

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)C1NCc2c(C1)cccc2

InChI:

InChI=1/C19H22N2O3/c1-23-17-8-7-13(9-18(17)24-2)11-21-19(22)16-10-14-5-3-4-6-15(14)12-20-16/h3-9,16,20H,10-12H2,1-2H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0438 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.35048	SlogP: 2.56727	Reactive groups: 0

Topological Properties
Globularity: 0.0698806	Sterimol/B1: 2.19978	Sterimol/B2: 3.15355	Sterimol/B3: 4.75578
Sterimol/B4: 7.31594	Sterimol/L: 17.6211

Surface and Volume Properties
Accessible surface: 618.045	Positive charged surface: 451.366	Negative charged surface: 166.679	Volume: 322.75
Hydrophobic surface: 522.26	Hydrophilic surface: 95.785

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.