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MMsINC code: MMs01385903

Type: Ionized
Formula: C₂₀H₂₄FN₂O+

SMILES:

Fc1ccc(N2CC[NH+](CC2)Cc2cc3CCCc3cc2O)cc1

InChI:

InChI=1/C20H23FN2O/c21-18-4-6-19(7-5-18)23-10-8-22(9-11-23)14-17-12-15-2-1-3-16(15)13-20(17)24/h4-7,12-13,24H,1-3,8-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8414 kcal/mol

Physical Properties
Molecular Weight: 327.423 g/mol	logS: -4.39658	SlogP: 2.19144	Reactive groups: 0

Topological Properties
Globularity: 0.0725453	Sterimol/B1: 2.98296	Sterimol/B2: 3.61145	Sterimol/B3: 3.94016
Sterimol/B4: 5.39945	Sterimol/L: 18.6609

Surface and Volume Properties
Accessible surface: 587.346	Positive charged surface: 416.719	Negative charged surface: 170.627	Volume: 328.125
Hydrophobic surface: 534.357	Hydrophilic surface: 52.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01385902
ENAMINE-ZINC03345345