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MMsINC code: MMs00386185

Type: Neutral
Formula: C₂₁H₂₂F₂N₄O

SMILES:

Fc1ccccc1NC(=O)CN1CCC(n2c3c(nc2C)cc(F)cc3)CC1

InChI:

InChI=1/C21H22F2N4O/c1-14-24-19-12-15(22)6-7-20(19)27(14)16-8-10-26(11-9-16)13-21(28)25-18-5-3-2-4-17(18)23/h2-7,12,16H,8-11,13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6216 kcal/mol

Physical Properties
Molecular Weight: 384.43 g/mol	logS: -4.72754	SlogP: 3.99402	Reactive groups: 0

Topological Properties
Globularity: 0.0550257	Sterimol/B1: 2.1083	Sterimol/B2: 2.56542	Sterimol/B3: 5.25051
Sterimol/B4: 8.51363	Sterimol/L: 18.0363

Surface and Volume Properties
Accessible surface: 636.665	Positive charged surface: 388.088	Negative charged surface: 248.576	Volume: 354.625
Hydrophobic surface: 576.883	Hydrophilic surface: 59.782

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

MMs00386186
ASINEX-ZINC04858320