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MMsINC code: MMs01900531

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCN(CC1)CC(C(=O)c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-2-25-19-10-8-18(9-11-19)21(23)20(17-6-4-3-5-7-17)16-22-12-14-24-15-13-22/h3-11,20H,2,12-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.213 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.96068	SlogP: 3.384	Reactive groups: 0

Topological Properties
Globularity: 0.152985	Sterimol/B1: 3.57569	Sterimol/B2: 3.70543	Sterimol/B3: 5.9451
Sterimol/B4: 6.90742	Sterimol/L: 17.4024

Surface and Volume Properties
Accessible surface: 618.112	Positive charged surface: 433.387	Negative charged surface: 184.725	Volume: 344.75
Hydrophobic surface: 551.29	Hydrophilic surface: 66.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01900532
IBS-ZINC04837516