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MMsINC code: MMs00341629

Type: Ionized
Formula: C₂₁H₂₅FN₃O₃+

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H24FN3O3/c22-18-4-1-16(2-5-18)12-23-21(26)14-25-9-7-24(8-10-25)13-17-3-6-19-20(11-17)28-15-27-19/h1-6,11H,7-10,12-15H2,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4763 kcal/mol

Physical Properties
Molecular Weight: 386.447 g/mol	logS: -3.46922	SlogP: 1.1041	Reactive groups: 0

Topological Properties
Globularity: 0.0542793	Sterimol/B1: 3.72421	Sterimol/B2: 3.95481	Sterimol/B3: 4.93448
Sterimol/B4: 5.9063	Sterimol/L: 19.6519

Surface and Volume Properties
Accessible surface: 685.996	Positive charged surface: 480.125	Negative charged surface: 205.871	Volume: 369.375
Hydrophobic surface: 560.284	Hydrophilic surface: 125.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00341628
ASINEX-ZINC04488004