MMsINC Database Search


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MMsINC code: MMs02520552

Type: Ionized
Formula: C₁₆H₂₄NO+

SMILES:

OCC[NH+](CC1CCC=CC1)Cc1ccccc1

InChI:

InChI=1/C16H23NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-5,7-8,16,18H,6,9-14H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.734 kcal/mol

Physical Properties
Molecular Weight: 246.374 g/mol	logS: -2.03945	SlogP: 1.6865	Reactive groups: 0

Topological Properties
Globularity: 0.16824	Sterimol/B1: 2.89724	Sterimol/B2: 3.27456	Sterimol/B3: 4.75925
Sterimol/B4: 5.99275	Sterimol/L: 14.2457

Surface and Volume Properties
Accessible surface: 493.968	Positive charged surface: 371.612	Negative charged surface: 122.356	Volume: 275.875
Hydrophobic surface: 415.64	Hydrophilic surface: 78.328

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

search links for this molecule:

Parent related molecule:

MMs02520551
NIH-ZINC00218973