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MMsINC code: MMs02359763

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

O=C(C[NH2+]C1CCCCCCC1)c1ccccc1

InChI:

InChI=1/C16H23NO/c18-16(14-9-5-4-6-10-14)13-17-15-11-7-2-1-3-8-12-15/h4-6,9-10,15,17H,1-3,7-8,11-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0572 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -3.93392	SlogP: 2.5456	Reactive groups: 0

Topological Properties
Globularity: 0.0620237	Sterimol/B1: 3.00684	Sterimol/B2: 3.37859	Sterimol/B3: 3.95459
Sterimol/B4: 4.8607	Sterimol/L: 15.5216

Surface and Volume Properties
Accessible surface: 512.764	Positive charged surface: 363.299	Negative charged surface: 149.465	Volume: 272
Hydrophobic surface: 459.186	Hydrophilic surface: 53.578

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

search links for this molecule:

Parent related molecule:

MMs02359762
NCID-ZINC01742369