MMsINC Database Search


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MMsINC code: MMs00818313

Type: Ionized
Formula: C₂₂H₂₄FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2c3c(cccc3)c(OC)cc2)cc1

InChI:

InChI=1/C22H23FN2O/c1-26-22-11-6-17(20-4-2-3-5-21(20)22)16-24-12-14-25(15-13-24)19-9-7-18(23)8-10-19/h2-11H,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.884 kcal/mol

Physical Properties
Molecular Weight: 351.445 g/mol	logS: -5.32577	SlogP: 3.159	Reactive groups: 0

Topological Properties
Globularity: 0.0696821	Sterimol/B1: 2.22945	Sterimol/B2: 2.61853	Sterimol/B3: 4.7239
Sterimol/B4: 8.15642	Sterimol/L: 18.4031

Surface and Volume Properties
Accessible surface: 619.867	Positive charged surface: 423.294	Negative charged surface: 186.795	Volume: 358
Hydrophobic surface: 590.792	Hydrophilic surface: 29.075

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:

MMs00818312
CHEMBRIDGE-ZINC04980987