MMsINC Database Search


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MMsINC code: MMs00847583

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

OCCN(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1224 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -2.82169	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.182676	Sterimol/B1: 2.80501	Sterimol/B2: 3.00884	Sterimol/B3: 4.45151
Sterimol/B4: 7.2505	Sterimol/L: 13.0076

Surface and Volume Properties
Accessible surface: 480.722	Positive charged surface: 320.534	Negative charged surface: 160.188	Volume: 262
Hydrophobic surface: 431.823	Hydrophilic surface: 48.899

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

MMs00847584
CHEMDIV-ZINC00261867