MMsINC Database Search


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MMsINC code: MMs00819998

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(c1cc(OCCN(CC=C)CC=C)ccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-3-13-21(14-4-2)15-16-22-19-11-8-12-20(17-19)23-18-9-6-5-7-10-18/h3-12,17H,1-2,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1269 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.10832	SlogP: 4.5317	Reactive groups: 0

Topological Properties
Globularity: 0.0945219	Sterimol/B1: 2.097	Sterimol/B2: 2.58723	Sterimol/B3: 5.69401
Sterimol/B4: 9.159	Sterimol/L: 17.1368

Surface and Volume Properties
Accessible surface: 625.077	Positive charged surface: 390.389	Negative charged surface: 234.688	Volume: 329.5
Hydrophobic surface: 530.047	Hydrophilic surface: 95.03

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

MMs00819999
CHEMBRIDGE-ZINC04986351