MMsINC Database Search


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MMsINC code: MMs01137360

Type: Neutral
Formula: C₂₄H₂₇FN₂O₂

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCCC(C)C)c1C)-c1cc(OC)ccc1

InChI:

InChI=1/C24H27FN2O2/c1-16(2)12-13-26-24(28)20-15-23(18-8-7-9-19(14-18)29-4)27(17(20)3)22-11-6-5-10-21(22)25/h5-11,14-16H,12-13H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.108 kcal/mol

Physical Properties
Molecular Weight: 394.49 g/mol	logS: -6.30545	SlogP: 5.37632	Reactive groups: 0

Topological Properties
Globularity: 0.0358948	Sterimol/B1: 1.969	Sterimol/B2: 3.57812	Sterimol/B3: 3.91347
Sterimol/B4: 9.42261	Sterimol/L: 19.3253

Surface and Volume Properties
Accessible surface: 696.888	Positive charged surface: 451.414	Negative charged surface: 245.474	Volume: 395.875
Hydrophobic surface: 606.136	Hydrophilic surface: 90.752

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.