MMsINC Database Search


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MMsINC code: MMs00908933

Type: Neutral
Formula: C₂₀H₂₄FN₃O₂

SMILES:

Fc1ccc(cc1)CN1CCCN(C1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H24FN3O2/c1-2-26-19-10-8-18(9-11-19)22-20(25)24-13-3-12-23(15-24)14-16-4-6-17(21)7-5-16/h4-11H,2-3,12-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4333 kcal/mol

Physical Properties
Molecular Weight: 357.429 g/mol	logS: -3.71667	SlogP: 4.1881	Reactive groups: 0

Topological Properties
Globularity: 0.0439538	Sterimol/B1: 3.57216	Sterimol/B2: 3.73876	Sterimol/B3: 5.3174
Sterimol/B4: 7.21243	Sterimol/L: 16.8322

Surface and Volume Properties
Accessible surface: 645.505	Positive charged surface: 432.961	Negative charged surface: 212.544	Volume: 347.125
Hydrophobic surface: 569.777	Hydrophilic surface: 75.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.