MMsINC Database Search


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MMsINC code: MMs02861538

Type: Neutral
Formula: C₁₄H₂₁NO

SMILES:

OCC(N1CCCCCC1)c1ccccc1

InChI:

InChI=1/C14H21NO/c16-12-14(13-8-4-3-5-9-13)15-10-6-1-2-7-11-15/h3-5,8-9,14,16H,1-2,6-7,10-12H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2868 kcal/mol

Physical Properties
Molecular Weight: 219.328 g/mol	logS: -2.00971	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 0.205307	Sterimol/B1: 3.29301	Sterimol/B2: 3.29493	Sterimol/B3: 3.99674
Sterimol/B4: 5.66361	Sterimol/L: 11.947

Surface and Volume Properties
Accessible surface: 437.265	Positive charged surface: 332.081	Negative charged surface: 105.184	Volume: 236.625
Hydrophobic surface: 399.878	Hydrophilic surface: 37.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02861539
PUBCHEM-ZINC02036917