MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01733479

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC1CC[NH+](CC1)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C16H19NO/c18-15-8-10-17(11-9-15)12-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,15,18H,8-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3896 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.45966	SlogP: 1.6458	Reactive groups: 0

Topological Properties
Globularity: 0.139799	Sterimol/B1: 2.9457	Sterimol/B2: 2.96354	Sterimol/B3: 4.26483
Sterimol/B4: 7.20913	Sterimol/L: 13.2429

Surface and Volume Properties
Accessible surface: 480.62	Positive charged surface: 321.661	Negative charged surface: 147.611	Volume: 260.375
Hydrophobic surface: 415.445	Hydrophilic surface: 65.175

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

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:

MMs01733478
IBS-ZINC00239844