MMsINC Database Search


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

MMsINC code: MMs03022514

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(c1ccccc1OCC[NH+](CC)CC)c1ccccc1

InChI:

InChI=1/C18H23NO2/c1-3-19(4-2)14-15-20-17-12-8-9-13-18(17)21-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2447 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.74589	SlogP: 2.7824	Reactive groups: 0

Topological Properties
Globularity: 0.268948	Sterimol/B1: 2.50598	Sterimol/B2: 3.95066	Sterimol/B3: 6.30142
Sterimol/B4: 7.75864	Sterimol/L: 12.4194

Surface and Volume Properties
Accessible surface: 540.665	Positive charged surface: 366.35	Negative charged surface: 174.314	Volume: 312
Hydrophobic surface: 485.111	Hydrophilic surface: 55.554

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03022513
PUBCHEM-ZINC03613896