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MMsINC code: MMs01069280

Type: Neutral
Formula: C₂₁H₂₇F₂N₅O₂

SMILES:

Fc1cc(F)ccc1-n1ncc(C(=O)NCCN2CCOCC2)c1C1CCNCC1

InChI:

InChI=1/C21H27F2N5O2/c22-16-1-2-19(18(23)13-16)28-20(15-3-5-24-6-4-15)17(14-26-28)21(29)25-7-8-27-9-11-30-12-10-27/h1-2,13-15,24H,3-12H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.303 kcal/mol

Physical Properties
Molecular Weight: 419.476 g/mol	logS: -2.84608	SlogP: 1.6795	Reactive groups: 0

Topological Properties
Globularity: 0.0538276	Sterimol/B1: 2.70231	Sterimol/B2: 4.1638	Sterimol/B3: 4.55178
Sterimol/B4: 6.2439	Sterimol/L: 20.0183

Surface and Volume Properties
Accessible surface: 676.66	Positive charged surface: 507.322	Negative charged surface: 169.338	Volume: 386
Hydrophobic surface: 602.525	Hydrophilic surface: 74.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01069281
CHEMDIV-ZINC07000404