MMsINC Database Search


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MMsINC code: MMs01163903

Type: Neutral
Formula: C₂₃H₂₅F₂N₃O

SMILES:

Fc1cc(F)ccc1NC(=O)N(Cc1n(ccc1)Cc1cc(ccc1)C)C(C)C

InChI:

InChI=1/C23H25F2N3O/c1-16(2)28(23(29)26-22-10-9-19(24)13-21(22)25)15-20-8-5-11-27(20)14-18-7-4-6-17(3)12-18/h4-13,16H,14-15H2,1-3H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6631 kcal/mol

Physical Properties
Molecular Weight: 397.469 g/mol	logS: -5.06645	SlogP: 6.09832	Reactive groups: 0

Topological Properties
Globularity: 0.0692083	Sterimol/B1: 3.71939	Sterimol/B2: 3.94688	Sterimol/B3: 5.22461
Sterimol/B4: 5.89289	Sterimol/L: 18.8954

Surface and Volume Properties
Accessible surface: 649.656	Positive charged surface: 353.883	Negative charged surface: 295.773	Volume: 385.375
Hydrophobic surface: 573.315	Hydrophilic surface: 76.341

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.