MMsINC Database Search


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MMsINC code: MMs01174647

Type: Neutral
Formula: C₂₂H₂₄FN₃O₃

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCCC)-c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C22H24FN3O3/c1-4-5-12-24-22(27)20-14-19(18-11-10-17(28-2)13-21(18)29-3)25-26(20)16-8-6-15(23)7-9-16/h6-11,13-14H,4-5,12H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0789 kcal/mol

Physical Properties
Molecular Weight: 397.45 g/mol	logS: -5.67296	SlogP: 4.2255	Reactive groups: 0

Topological Properties
Globularity: 0.0216994	Sterimol/B1: 2.4199	Sterimol/B2: 2.93237	Sterimol/B3: 2.93912
Sterimol/B4: 12.2224	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 710.581	Positive charged surface: 487.67	Negative charged surface: 222.911	Volume: 381.5
Hydrophobic surface: 626.271	Hydrophilic surface: 84.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.