MMsINC Database Search


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MMsINC code: MMs01188024

Type: Neutral
Formula: C₂₂H₂₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN(Cc1cc(NC(=O)CC)ccc1N(C)C)C(=O)CC

InChI:

InChI=1/C22H28FN3O2/c1-5-21(27)24-19-11-12-20(25(3)4)17(13-19)15-26(22(28)6-2)14-16-7-9-18(23)10-8-16/h7-13H,5-6,14-15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.33 kcal/mol

Physical Properties
Molecular Weight: 385.483 g/mol	logS: -4.03566	SlogP: 4.7118	Reactive groups: 0

Topological Properties
Globularity: 0.246676	Sterimol/B1: 2.47029	Sterimol/B2: 3.43269	Sterimol/B3: 7.5454
Sterimol/B4: 8.98196	Sterimol/L: 17.4129

Surface and Volume Properties
Accessible surface: 684.553	Positive charged surface: 474.328	Negative charged surface: 210.225	Volume: 385.25
Hydrophobic surface: 571.086	Hydrophilic surface: 113.467

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.