MMsINC Database Search


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MMsINC code: MMs00754559

Type: Ionized
Formula: C₁₉H₂₄FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccccc1OCC

InChI:

InChI=1/C19H23FN2O/c1-2-23-19-10-6-3-7-16(19)15-21-11-13-22(14-12-21)18-9-5-4-8-17(18)20/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7864 kcal/mol

Physical Properties
Molecular Weight: 315.412 g/mol	logS: -3.7751	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.0994954	Sterimol/B1: 2.42216	Sterimol/B2: 3.06587	Sterimol/B3: 4.41271
Sterimol/B4: 8.24869	Sterimol/L: 16.4453

Surface and Volume Properties
Accessible surface: 563.668	Positive charged surface: 389.468	Negative charged surface: 174.2	Volume: 326
Hydrophobic surface: 518.582	Hydrophilic surface: 45.086

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:

MMs00754558
CHEMBRIDGE-ZINC03684195