MMsINC Database Search


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MMsINC code: MMs01208575

Type: Neutral
Formula: C₂₂H₂₈FN₃O₂

SMILES:

Fc1ccccc1Cn1c(C(=O)N2CCN(CC2)C(=O)C)c(C)c(CC)c1C

InChI:

InChI=1/C22H28FN3O2/c1-5-19-15(2)21(22(28)25-12-10-24(11-13-25)17(4)27)26(16(19)3)14-18-8-6-7-9-20(18)23/h6-9H,5,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.208 kcal/mol

Physical Properties
Molecular Weight: 385.483 g/mol	logS: -3.35038	SlogP: 3.42541	Reactive groups: 0

Topological Properties
Globularity: 0.247575	Sterimol/B1: 2.25685	Sterimol/B2: 3.62431	Sterimol/B3: 5.34797
Sterimol/B4: 10.9899	Sterimol/L: 13.8463

Surface and Volume Properties
Accessible surface: 629.793	Positive charged surface: 424.727	Negative charged surface: 205.066	Volume: 383.5
Hydrophobic surface: 545.455	Hydrophilic surface: 84.338

Pharmacophoric Properties
Hydrogen bond donors: 0	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.