MMsINC Database Search


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MMsINC code: MMs00342344

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

o1cccc1CNCc1c2c(ccc1OCC)cccc2

InChI:

InChI=1/C18H19NO2/c1-2-20-18-10-9-14-6-3-4-8-16(14)17(18)13-19-12-15-7-5-11-21-15/h3-11,19H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6882 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.90032	SlogP: 4.6541	Reactive groups: 0

Topological Properties
Globularity: 0.111184	Sterimol/B1: 2.39293	Sterimol/B2: 3.26467	Sterimol/B3: 3.5892
Sterimol/B4: 10.7709	Sterimol/L: 13.5095

Surface and Volume Properties
Accessible surface: 554.254	Positive charged surface: 328.007	Negative charged surface: 215.427	Volume: 287.375
Hydrophobic surface: 496.815	Hydrophilic surface: 57.439

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00342345
ASINEX-ZINC04488580