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MMsINC code: MMs00252822

Type: Neutral
Formula: C₂₁H₂₂FN₅O₃

SMILES:

Fc1cc2nnn(c2cc1)C1CCN(CC1)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H22FN5O3/c1-30-21(29)16-4-2-3-5-17(16)23-20(28)13-26-10-8-15(9-11-26)27-19-7-6-14(22)12-18(19)24-25-27/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0074 kcal/mol

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -4.17408	SlogP: 2.7281	Reactive groups: 0

Topological Properties
Globularity: 0.0338733	Sterimol/B1: 2.02961	Sterimol/B2: 3.69723	Sterimol/B3: 4.18466
Sterimol/B4: 8.14942	Sterimol/L: 21.3849

Surface and Volume Properties
Accessible surface: 677.992	Positive charged surface: 433.839	Negative charged surface: 244.153	Volume: 375.375
Hydrophobic surface: 564.488	Hydrophilic surface: 113.504

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

MMs00252823
ASINEX-ZINC01380845