MMsINC Database Search


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

MMsINC code: MMs02214773

Type: Neutral
Formula: C₁₅H₁₆NO₂+

SMILES:

O(C(=O)c1ccc[n+](c1)Cc1ccccc1)CC

InChI:

InChI=1/C15H16NO2/c1-2-18-15(17)14-9-6-10-16(12-14)11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.053 kcal/mol

Physical Properties
Molecular Weight: 242.298 g/mol	logS: -2.4732	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0792458	Sterimol/B1: 2.6211	Sterimol/B2: 4.25713	Sterimol/B3: 4.56928
Sterimol/B4: 5.46606	Sterimol/L: 15.1512

Surface and Volume Properties
Accessible surface: 499.251	Positive charged surface: 329.987	Negative charged surface: 169.264	Volume: 250.375
Hydrophobic surface: 405.678	Hydrophilic surface: 93.573

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:

Ions/Tautomers related molecules: no related molecules available.