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MMsINC code: MMs00961301

Type: Neutral
Formula: C₂₂H₂₆FN₃O₂

SMILES:

Fc1ccccc1N1CCN(CC1)CC(O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26FN3O2/c1-16(27)26-9-8-17-14-18(6-7-20(17)26)22(28)15-24-10-12-25(13-11-24)21-5-3-2-4-19(21)23/h2-7,14,22,28H,8-13,15H2,1H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.388 kcal/mol

Physical Properties
Molecular Weight: 383.467 g/mol	logS: -3.50669	SlogP: 2.68577	Reactive groups: 0

Topological Properties
Globularity: 0.0339343	Sterimol/B1: 3.00763	Sterimol/B2: 3.6336	Sterimol/B3: 4.12483
Sterimol/B4: 4.65024	Sterimol/L: 21.5656

Surface and Volume Properties
Accessible surface: 657.067	Positive charged surface: 443.198	Negative charged surface: 213.869	Volume: 369.875
Hydrophobic surface: 573.711	Hydrophilic surface: 83.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00961302
CHEMDIV-ZINC04885723