MMsINC Database Search


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MMsINC code: MMs02861539

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OCC([NH+]1CCCCCC1)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/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4124 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -1.98532	SlogP: 1.2744	Reactive groups: 0

Topological Properties
Globularity: 0.196514	Sterimol/B1: 3.54183	Sterimol/B2: 3.66352	Sterimol/B3: 4.1701
Sterimol/B4: 5.4966	Sterimol/L: 12.7492

Surface and Volume Properties
Accessible surface: 447.078	Positive charged surface: 345.788	Negative charged surface: 101.29	Volume: 245
Hydrophobic surface: 405.705	Hydrophilic surface: 41.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02861538
PUBCHEM-ZINC02036917