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MMsINC code: MMs02434092

Type: Ionized
Formula: C₁₈H₃₀NO+

SMILES:

OC(\C=C/c1ccccc1)C(CCCCC)C[NH+](C)C

InChI:

InChI=1/C18H29NO/c1-4-5-7-12-17(15-19(2)3)18(20)14-13-16-10-8-6-9-11-16/h6,8-11,13-14,17-18,20H,4-5,7,12,15H2,1-3H3/p+1/b14-13-/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8132 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.99964	SlogP: 2.4017	Reactive groups: 0

Topological Properties
Globularity: 0.154791	Sterimol/B1: 2.92863	Sterimol/B2: 3.91432	Sterimol/B3: 4.79854
Sterimol/B4: 7.64294	Sterimol/L: 15.7446

Surface and Volume Properties
Accessible surface: 592.472	Positive charged surface: 455.596	Negative charged surface: 136.875	Volume: 324.125
Hydrophobic surface: 490.488	Hydrophilic surface: 101.984

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:

MMs02434091
NCID-ZINC05052730