MMsINC Database Search


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MMsINC code: MMs01173113

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCC(CC1)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H21F2N3O/c1-15-10-12-26(13-11-15)22(28)21-14-20(16-2-4-17(23)5-3-16)25-27(21)19-8-6-18(24)7-9-19/h2-9,14-15H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.739 kcal/mol

Physical Properties
Molecular Weight: 381.426 g/mol	logS: -5.98636	SlogP: 4.6896	Reactive groups: 0

Topological Properties
Globularity: 0.0717126	Sterimol/B1: 2.29254	Sterimol/B2: 3.6536	Sterimol/B3: 5.04323
Sterimol/B4: 10.6123	Sterimol/L: 15.6717

Surface and Volume Properties
Accessible surface: 637.052	Positive charged surface: 362.073	Negative charged surface: 274.979	Volume: 355.375
Hydrophobic surface: 577.568	Hydrophilic surface: 59.484

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.