MMsINC Database Search


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MMsINC code: MMs00091278

Type: Ionized
Formula: C₁₈H₃₀NO+

SMILES:

OC(CCC)(CC[NH+]1CCCCCC1)c1ccccc1

InChI:

InChI=1/C18H29NO/c1-2-12-18(20,17-10-6-5-7-11-17)13-16-19-14-8-3-4-9-15-19/h5-7,10-11,20H,2-4,8-9,12-16H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5145 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.23129	SlogP: 2.8348	Reactive groups: 0

Topological Properties
Globularity: 0.132397	Sterimol/B1: 2.26825	Sterimol/B2: 3.08907	Sterimol/B3: 4.80887
Sterimol/B4: 8.618	Sterimol/L: 14.681

Surface and Volume Properties
Accessible surface: 559.564	Positive charged surface: 426.596	Negative charged surface: 132.968	Volume: 316.25
Hydrophobic surface: 496.36	Hydrophilic surface: 63.204

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:

MMs00091277
ASINEX-ZINC00201389