MMsINC Database Search


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MMsINC code: MMs02960830

Type: Neutral
Formula: C₂₃H₂₀FN₃O₂

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2ccccc2OC)ccc1

InChI:

InChI=1/C23H20FN3O2/c1-15-26-20-12-16(23(28)25-14-17-6-3-4-9-22(17)29-2)10-11-21(20)27(15)19-8-5-7-18(24)13-19/h3-13H,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2245 kcal/mol

Physical Properties
Molecular Weight: 389.43 g/mol	logS: -5.77413	SlogP: 4.67802	Reactive groups: 0

Topological Properties
Globularity: 0.0870563	Sterimol/B1: 2.90822	Sterimol/B2: 4.73129	Sterimol/B3: 4.94374
Sterimol/B4: 7.53093	Sterimol/L: 16.794

Surface and Volume Properties
Accessible surface: 675.794	Positive charged surface: 402.589	Negative charged surface: 273.205	Volume: 368.25
Hydrophobic surface: 602.641	Hydrophilic surface: 73.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.