MMsINC Database Search


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MMsINC code: MMs01163278

Type: Neutral
Formula: C₂₂H₂₄FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC(C)C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H24FN3O2/c1-15(2)12-13-24-22(27)21-14-20(16-4-10-19(28-3)11-5-16)25-26(21)18-8-6-17(23)7-9-18/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2478 kcal/mol

Physical Properties
Molecular Weight: 381.451 g/mol	logS: -6.1378	SlogP: 4.4629	Reactive groups: 0

Topological Properties
Globularity: 0.0282241	Sterimol/B1: 2.32826	Sterimol/B2: 4.05806	Sterimol/B3: 4.14707
Sterimol/B4: 10.3077	Sterimol/L: 18.2786

Surface and Volume Properties
Accessible surface: 688.37	Positive charged surface: 433.559	Negative charged surface: 254.81	Volume: 373.125
Hydrophobic surface: 589.311	Hydrophilic surface: 99.059

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: no related molecules available.