MMsINC Database Search


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MMsINC code: MMs01169974

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C21H22FN3O/c1-15(2)12-13-23-21(26)20-14-19(16-6-4-3-5-7-16)24-25(20)18-10-8-17(22)9-11-18/h3-11,14-15H,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1211 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -6.08742	SlogP: 4.4543	Reactive groups: 0

Topological Properties
Globularity: 0.0331981	Sterimol/B1: 2.3301	Sterimol/B2: 4.14877	Sterimol/B3: 6.40494
Sterimol/B4: 8.43296	Sterimol/L: 17.2851

Surface and Volume Properties
Accessible surface: 647.653	Positive charged surface: 376.535	Negative charged surface: 271.117	Volume: 346.25
Hydrophobic surface: 559.611	Hydrophilic surface: 88.042

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.