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MMsINC code: MMs00097439

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O1CCN(CC1)Cc1cc(ccc1O)C(C)(C)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-20(2,17-6-4-3-5-7-17)18-8-9-19(22)16(14-18)15-21-10-12-23-13-11-21/h3-9,14,22H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.981 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -4.33268	SlogP: 3.8167	Reactive groups: 0

Topological Properties
Globularity: 0.191183	Sterimol/B1: 3.39534	Sterimol/B2: 3.44301	Sterimol/B3: 5.38852
Sterimol/B4: 6.95697	Sterimol/L: 14.3138

Surface and Volume Properties
Accessible surface: 563.034	Positive charged surface: 400.911	Negative charged surface: 162.123	Volume: 326.5
Hydrophobic surface: 479.434	Hydrophilic surface: 83.6

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

MMs00097440
ASINEX-ZINC00241857