MMsINC Database Search


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MMsINC code: MMs01160623

Type: Neutral
Formula: C₂₄H₂₇FN₂O₂

SMILES:

Fc1ccc(-n2c(cc(C(=O)NCCC(C)C)c2C)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C24H27FN2O2/c1-16(2)12-13-26-24(28)22-15-23(18-6-5-7-21(14-18)29-4)27(17(22)3)20-10-8-19(25)9-11-20/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)=104.894 kcal/mol

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

Topological Properties
Globularity: 0.0364122	Sterimol/B1: 1.969	Sterimol/B2: 3.46523	Sterimol/B3: 3.48813
Sterimol/B4: 11.6022	Sterimol/L: 18.0862

Surface and Volume Properties
Accessible surface: 696.002	Positive charged surface: 450.246	Negative charged surface: 245.755	Volume: 395.875
Hydrophobic surface: 601.189	Hydrophilic surface: 94.813

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.