MMsINC Database Search


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MMsINC code: MMs01126517

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

o1cccc1CN(CCc1ccccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H24N2O3/c1-2-26-20-12-10-19(11-13-20)23-22(25)24(17-21-9-6-16-27-21)15-14-18-7-4-3-5-8-18/h3-13,16H,2,14-15,17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4425 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.04863	SlogP: 5.22147	Reactive groups: 0

Topological Properties
Globularity: 0.0516229	Sterimol/B1: 3.44707	Sterimol/B2: 3.93606	Sterimol/B3: 4.24877
Sterimol/B4: 8.53302	Sterimol/L: 19.7248

Surface and Volume Properties
Accessible surface: 683.703	Positive charged surface: 409.378	Negative charged surface: 274.325	Volume: 368.625
Hydrophobic surface: 618.692	Hydrophilic surface: 65.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.