MMsINC Database Search


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MMsINC code: MMs01134082

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)N(CC)CC

InChI:

InChI=1/C22H24FN3O/c1-5-25(6-2)22(27)21-14-19(17-9-7-8-10-18(17)23)24-26(21)20-12-11-15(3)13-16(20)4/h7-14H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.082 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -5.71082	SlogP: 4.77724	Reactive groups: 0

Topological Properties
Globularity: 0.0977964	Sterimol/B1: 2.40471	Sterimol/B2: 2.95612	Sterimol/B3: 5.0008
Sterimol/B4: 10.614	Sterimol/L: 16.0261

Surface and Volume Properties
Accessible surface: 626.822	Positive charged surface: 394.847	Negative charged surface: 231.975	Volume: 362.5
Hydrophobic surface: 559.977	Hydrophilic surface: 66.845

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.