MMsINC Database Search


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MMsINC code: MMs01830503

Type: Neutral
Formula: C₂₂H₂₄FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)CC(=O)c2c3c([nH]c2C)cc(cc3)C)cc1

InChI:

InChI=1/C22H24FN3O/c1-15-3-8-19-20(13-15)24-16(2)22(19)21(27)14-25-9-11-26(12-10-25)18-6-4-17(23)5-7-18/h3-8,13,24H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.613 kcal/mol

Physical Properties
Molecular Weight: 365.452 g/mol	logS: -4.83046	SlogP: 3.92874	Reactive groups: 0

Topological Properties
Globularity: 0.0306445	Sterimol/B1: 2.77764	Sterimol/B2: 2.91172	Sterimol/B3: 4.12318
Sterimol/B4: 7.36035	Sterimol/L: 20.4422

Surface and Volume Properties
Accessible surface: 644.845	Positive charged surface: 395.731	Negative charged surface: 243.976	Volume: 359.875
Hydrophobic surface: 577.44	Hydrophilic surface: 67.405

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.