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MMsINC code: MMs01170383

Type: Neutral
Formula: C₂₂H₂₂F₂N₄O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C22H22F2N4O/c23-16-7-9-17(10-8-16)28-21(22(29)25-11-14-27-12-3-4-13-27)15-20(26-28)18-5-1-2-6-19(18)24/h1-2,5-10,15H,3-4,11-14H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1582 kcal/mol

Physical Properties
Molecular Weight: 396.441 g/mol	logS: -5.27325	SlogP: 3.6431	Reactive groups: 0

Topological Properties
Globularity: 0.0267918	Sterimol/B1: 2.51044	Sterimol/B2: 2.96871	Sterimol/B3: 3.27759
Sterimol/B4: 12.464	Sterimol/L: 18.0944

Surface and Volume Properties
Accessible surface: 678.915	Positive charged surface: 423.248	Negative charged surface: 255.668	Volume: 372
Hydrophobic surface: 627.97	Hydrophilic surface: 50.945

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

MMs01170384
COMGENEX-ZINC04927581