MMsINC Database Search


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MMsINC code: MMs01731249

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)CCN1CCc2c(C1)cccc2

InChI:

InChI=1/C20H21NO3/c22-18(16-5-6-19-20(13-16)24-12-11-23-19)8-10-21-9-7-15-3-1-2-4-17(15)14-21/h1-6,13H,7-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4644 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -3.67097	SlogP: 3.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0290937	Sterimol/B1: 3.2179	Sterimol/B2: 3.2296	Sterimol/B3: 3.36909
Sterimol/B4: 6.16856	Sterimol/L: 18.7453

Surface and Volume Properties
Accessible surface: 590.489	Positive charged surface: 409.757	Negative charged surface: 180.732	Volume: 318.5
Hydrophobic surface: 533.661	Hydrophilic surface: 56.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01731250
IBS-ZINC00177733