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MMsINC code: MMs01156812

Type: Neutral
Formula: C₂₂H₂₂F₂N₄O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCCN1CCCC1)-c1ccc(F)cc1

InChI:

InChI=1/C22H22F2N4O/c23-17-5-3-16(4-6-17)20-15-21(22(29)25-11-14-27-12-1-2-13-27)28(26-20)19-9-7-18(24)8-10-19/h3-10,15H,1-2,11-14H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3165 kcal/mol

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

Topological Properties
Globularity: 0.0267544	Sterimol/B1: 2.88395	Sterimol/B2: 3.36279	Sterimol/B3: 5.14437
Sterimol/B4: 9.81713	Sterimol/L: 18.0946

Surface and Volume Properties
Accessible surface: 688.348	Positive charged surface: 418.629	Negative charged surface: 269.719	Volume: 371.125
Hydrophobic surface: 636.042	Hydrophilic surface: 52.306

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

MMs01156813
COMGENEX-ZINC04751766