MMsINC Database Search


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MMsINC code: MMs01563280

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CCc2ccccc2OC)cc1

InChI:

InChI=1/C20H24N2O3/c1-24-19-5-3-2-4-16(19)6-11-20(23)21-17-7-9-18(10-8-17)22-12-14-25-15-13-22/h2-5,7-10H,6,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.736 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.56753	SlogP: 3.10307	Reactive groups: 0

Topological Properties
Globularity: 0.0307193	Sterimol/B1: 2.39298	Sterimol/B2: 2.6639	Sterimol/B3: 4.02534
Sterimol/B4: 7.09475	Sterimol/L: 19.7812

Surface and Volume Properties
Accessible surface: 633.815	Positive charged surface: 467.807	Negative charged surface: 166.008	Volume: 338.875
Hydrophobic surface: 561.073	Hydrophilic surface: 72.742

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.