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MMsINC code: MMs00341628

Type: Neutral
Formula: C₂₁H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.616 kcal/mol

Physical Properties
Molecular Weight: 385.439 g/mol	logS: -3.49361	SlogP: 2.5212	Reactive groups: 0

Topological Properties
Globularity: 0.0442985	Sterimol/B1: 3.21714	Sterimol/B2: 4.07638	Sterimol/B3: 4.73645
Sterimol/B4: 4.98712	Sterimol/L: 21.3913

Surface and Volume Properties
Accessible surface: 673.473	Positive charged surface: 472.33	Negative charged surface: 201.143	Volume: 366.625
Hydrophobic surface: 563.745	Hydrophilic surface: 109.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00341629
ASINEX-ZINC04488004