MMsINC Database Search


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MMsINC code: MMs00691200

Type: Ionized
Formula: C₁₈H₂₂FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2ccccc2OC)cc1

InChI:

InChI=1/C18H21FN2O/c1-22-18-5-3-2-4-15(18)14-20-10-12-21(13-11-20)17-8-6-16(19)7-9-17/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8964 kcal/mol

Physical Properties
Molecular Weight: 301.385 g/mol	logS: -3.44789	SlogP: 2.0058	Reactive groups: 0

Topological Properties
Globularity: 0.102044	Sterimol/B1: 2.21551	Sterimol/B2: 2.57313	Sterimol/B3: 4.83225
Sterimol/B4: 6.90202	Sterimol/L: 16.7765

Surface and Volume Properties
Accessible surface: 550.009	Positive charged surface: 388.092	Negative charged surface: 161.917	Volume: 308.625
Hydrophobic surface: 524.415	Hydrophilic surface: 25.594

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:

MMs00691199
CHEMBRIDGE-ZINC01227416