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MMsINC code: MMs00880028

Type: Ionized
Formula: C₁₇H₂₆NO+

SMILES:

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

InChI:

InChI=1/C17H25NO/c1-2-11-17(19,16-9-5-3-6-10-16)12-15-18-13-7-4-8-14-18/h2-3,5-6,9-10,19H,1,4,7-8,11-15H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2651 kcal/mol

Physical Properties
Molecular Weight: 260.401 g/mol	logS: -2.67692	SlogP: 2.2207	Reactive groups: 0

Topological Properties
Globularity: 0.09007	Sterimol/B1: 2.097	Sterimol/B2: 2.68147	Sterimol/B3: 4.43044
Sterimol/B4: 7.32687	Sterimol/L: 14.6048

Surface and Volume Properties
Accessible surface: 538.358	Positive charged surface: 397.522	Negative charged surface: 140.836	Volume: 294.125
Hydrophobic surface: 453.38	Hydrophilic surface: 84.978

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:

MMs00880027
CHEMDIV-ZINC02479504