MMsINC Database Search


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MMsINC code: MMs01137532

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(C)c1ccccc1-n1c(cc(C(=O)NCCOC)c1C)-c1ccccc1

InChI:

InChI=1/C22H24N2O3/c1-16-18(22(25)23-13-14-26-2)15-20(17-9-5-4-6-10-17)24(16)19-11-7-8-12-21(19)27-3/h4-12,15H,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.825 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.59369	SlogP: 3.83752	Reactive groups: 0

Topological Properties
Globularity: 0.100739	Sterimol/B1: 2.07813	Sterimol/B2: 3.90111	Sterimol/B3: 5.89514
Sterimol/B4: 9.79677	Sterimol/L: 17.1636

Surface and Volume Properties
Accessible surface: 657.993	Positive charged surface: 465.184	Negative charged surface: 192.809	Volume: 366.875
Hydrophobic surface: 607.741	Hydrophilic surface: 50.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.