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MMsINC code: MMs02283251

Type: Ionized
Formula: C₁₇H₂₈NO+

SMILES:

OC(C(C[NH+]1CCCCC1)C)(CC)c1ccccc1

InChI:

InChI=1/C17H27NO/c1-3-17(19,16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15,19H,3,5,8-9,12-14H2,1-2H3/p+1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7583 kcal/mol

Physical Properties
Molecular Weight: 262.417 g/mol	logS: -2.71607	SlogP: 2.3006	Reactive groups: 0

Topological Properties
Globularity: 0.161752	Sterimol/B1: 2.19501	Sterimol/B2: 3.45828	Sterimol/B3: 4.86356
Sterimol/B4: 7.53979	Sterimol/L: 15.0709

Surface and Volume Properties
Accessible surface: 513.055	Positive charged surface: 374.806	Negative charged surface: 138.249	Volume: 298.125
Hydrophobic surface: 446.33	Hydrophilic surface: 66.725

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

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:

MMs02283250
NCID-ZINC01641268