MMsINC Database Search


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MMsINC code: MMs01151604

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCC(C)C)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C22H24FN3O/c1-14(2)13-24-22(27)21-12-20(17-6-5-15(3)16(4)11-17)25-26(21)19-9-7-18(23)8-10-19/h5-12,14H,13H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4561 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -6.20659	SlogP: 4.68104	Reactive groups: 0

Topological Properties
Globularity: 0.0294867	Sterimol/B1: 2.80242	Sterimol/B2: 3.46142	Sterimol/B3: 3.50493
Sterimol/B4: 10.6005	Sterimol/L: 16.8912

Surface and Volume Properties
Accessible surface: 670.328	Positive charged surface: 392.271	Negative charged surface: 278.057	Volume: 363.625
Hydrophobic surface: 582.193	Hydrophilic surface: 88.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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.