MMsINC Database Search


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MMsINC code: MMs02129272

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C)c1ccccc1C1CCN(CC1)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H23NO3/c1-23-17-9-7-16(8-10-17)20(22)21-13-11-15(12-14-21)18-5-3-4-6-19(18)24-2/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.762 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.78209	SlogP: 3.7236	Reactive groups: 0

Topological Properties
Globularity: 0.113127	Sterimol/B1: 2.30673	Sterimol/B2: 3.78059	Sterimol/B3: 5.25096
Sterimol/B4: 6.57514	Sterimol/L: 16.6673

Surface and Volume Properties
Accessible surface: 596.042	Positive charged surface: 432.348	Negative charged surface: 163.694	Volume: 326.625
Hydrophobic surface: 550.371	Hydrophilic surface: 45.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.