MMsINC Database Search


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MMsINC code: MMs01636515

Type: Neutral
Formula: C₂₂H₂₇FN₂O₂

SMILES:

Fc1ccccc1CN(C(=O)CCNC(=O)c1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C22H27FN2O2/c1-22(2,3)18-11-9-16(10-12-18)21(27)24-14-13-20(26)25(4)15-17-7-5-6-8-19(17)23/h5-12H,13-15H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8164 kcal/mol

Physical Properties
Molecular Weight: 370.468 g/mol	logS: -5.56197	SlogP: 4.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0482652	Sterimol/B1: 2.89171	Sterimol/B2: 4.30765	Sterimol/B3: 4.66137
Sterimol/B4: 5.12131	Sterimol/L: 20.33

Surface and Volume Properties
Accessible surface: 668.852	Positive charged surface: 437.809	Negative charged surface: 231.043	Volume: 373.5
Hydrophobic surface: 546.326	Hydrophilic surface: 122.526

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.