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MMsINC code: MMs01688519

Type: Neutral
Formula: C₂₁H₂₂FN₃O₄

SMILES:

Fc1ccccc1C(=O)NCC(=O)N1CCN(CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C21H22FN3O4/c22-17-4-2-1-3-16(17)21(27)23-12-20(26)25-9-7-24(8-10-25)13-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.397 kcal/mol

Physical Properties
Molecular Weight: 399.422 g/mol	logS: -3.6623	SlogP: 1.895	Reactive groups: 0

Topological Properties
Globularity: 0.0278194	Sterimol/B1: 3.44826	Sterimol/B2: 3.59633	Sterimol/B3: 4.28016
Sterimol/B4: 5.32748	Sterimol/L: 21.846

Surface and Volume Properties
Accessible surface: 666.054	Positive charged surface: 443.654	Negative charged surface: 222.399	Volume: 363.5
Hydrophobic surface: 530.685	Hydrophilic surface: 135.369

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

MMs01688520
ENAMINE-ZINC06638784