MMsINC Database Search


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MMsINC code: MMs00820669

Type: Neutral
Formula: C₁₈H₂₀ClNO

SMILES:

Clc1ccc(Oc2cc(ccc2)CN2CCCCC2)cc1

InChI:

InChI=1/C18H20ClNO/c19-16-7-9-17(10-8-16)21-18-6-4-5-15(13-18)14-20-11-2-1-3-12-20/h4-10,13H,1-3,11-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5345 kcal/mol

Physical Properties
Molecular Weight: 301.817 g/mol	logS: -4.52748	SlogP: 5.3846	Reactive groups: 0

Topological Properties
Globularity: 0.137788	Sterimol/B1: 2.49329	Sterimol/B2: 3.72342	Sterimol/B3: 3.78926
Sterimol/B4: 9.6538	Sterimol/L: 13.3885

Surface and Volume Properties
Accessible surface: 553.074	Positive charged surface: 344.388	Negative charged surface: 208.685	Volume: 297.875
Hydrophobic surface: 546.092	Hydrophilic surface: 6.982

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

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Ions/Tautomers related molecules

MMs00820670
CHEMBRIDGE-ZINC04988311