MMsINC Database Search


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

MMsINC code: MMs00118092

Type: Ionized
Formula: C₁₈H₂₂NO+

SMILES:

OC1(CC[NH+](CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H21NO/c20-18(17-9-5-2-6-10-17)11-13-19(14-12-18)15-16-7-3-1-4-8-16/h1-10,20H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.17 kcal/mol

Physical Properties
Molecular Weight: 268.38 g/mol	logS: -3.34968	SlogP: 2.331	Reactive groups: 0

Topological Properties
Globularity: 0.0865628	Sterimol/B1: 3.15256	Sterimol/B2: 3.5563	Sterimol/B3: 3.61501
Sterimol/B4: 5.54625	Sterimol/L: 16.1899

Surface and Volume Properties
Accessible surface: 526.213	Positive charged surface: 350.543	Negative charged surface: 175.67	Volume: 291.125
Hydrophobic surface: 478.618	Hydrophilic surface: 47.595

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:

MMs00118091
ASINEX-ZINC00320034