MMsINC Database Search


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MMsINC code: MMs01181012

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

o1cccc1CN(C(=O)c1cc2CCOc2cc1)C1CCCCC1

InChI:

InChI=1/C20H23NO3/c22-20(16-8-9-19-15(13-16)10-12-24-19)21(14-18-7-4-11-23-18)17-5-2-1-3-6-17/h4,7-9,11,13,17H,1-3,5-6,10,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=319.814 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.64988	SlogP: 4.45597	Reactive groups: 0

Topological Properties
Globularity: 0.230804	Sterimol/B1: 2.39719	Sterimol/B2: 3.05061	Sterimol/B3: 5.68051
Sterimol/B4: 9.66403	Sterimol/L: 12.7479

Surface and Volume Properties
Accessible surface: 545.675	Positive charged surface: 359.876	Negative charged surface: 185.8	Volume: 316.75
Hydrophobic surface: 490.632	Hydrophilic surface: 55.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.