MMsINC Database Search


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

MMsINC code: MMs00830331

Type: Ionized
Formula: C₁₄H₂₂NO+

SMILES:

OCc1ccccc1C[NH+]1CCC(CC1)C

InChI:

InChI=1/C14H21NO/c1-12-6-8-15(9-7-12)10-13-4-2-3-5-14(13)11-16/h2-5,12,16H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.5007 kcal/mol

Physical Properties
Molecular Weight: 220.336 g/mol	logS: -2.27233	SlogP: 1.5265	Reactive groups: 0

Topological Properties
Globularity: 0.173652	Sterimol/B1: 2.25258	Sterimol/B2: 3.88764	Sterimol/B3: 4.41409
Sterimol/B4: 4.91872	Sterimol/L: 13.521

Surface and Volume Properties
Accessible surface: 452.368	Positive charged surface: 350.75	Negative charged surface: 101.618	Volume: 242.5
Hydrophobic surface: 384.999	Hydrophilic surface: 67.369

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:

MMs00830330
CHEMDIV-ZINC00064960