MMsINC Database Search


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

MMsINC code: MMs00103467

Type: Ionized
Formula: C₁₅H₁₇FNO+

SMILES:

Fc1ccccc1C[NH2+]Cc1ccc(OC)cc1

InChI:

InChI=1/C15H16FNO/c1-18-14-8-6-12(7-9-14)10-17-11-13-4-2-3-5-15(13)16/h2-9,17H,10-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8191 kcal/mol

Physical Properties
Molecular Weight: 246.305 g/mol	logS: -3.21425	SlogP: 2.6307	Reactive groups: 0

Topological Properties
Globularity: 0.0836245	Sterimol/B1: 2.37209	Sterimol/B2: 3.48564	Sterimol/B3: 4.93042
Sterimol/B4: 4.95604	Sterimol/L: 16.1996

Surface and Volume Properties
Accessible surface: 508.522	Positive charged surface: 337.911	Negative charged surface: 170.611	Volume: 253
Hydrophobic surface: 472.943	Hydrophilic surface: 35.579

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:

MMs00103466
ASINEX-ZINC00267291