MMsINC Database Search


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MMsINC code: MMs02736033

Type: Neutral
Formula: C₂₃H₁₉FN₂O₂

SMILES:

Fc1cc(-n2nc(cc2OC(=O)c2cc3c(cc2)cccc3)C(C)C)ccc1

InChI:

InChI=1/C23H19FN2O2/c1-15(2)21-14-22(26(25-21)20-9-5-8-19(24)13-20)28-23(27)18-11-10-16-6-3-4-7-17(16)12-18/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.01 kcal/mol

Physical Properties
Molecular Weight: 374.415 g/mol	logS: -6.8539	SlogP: 5.5072	Reactive groups: 0

Topological Properties
Globularity: 0.0371569	Sterimol/B1: 2.04119	Sterimol/B2: 3.02507	Sterimol/B3: 4.72131
Sterimol/B4: 10.4521	Sterimol/L: 16.3698

Surface and Volume Properties
Accessible surface: 649.787	Positive charged surface: 336.227	Negative charged surface: 303.203	Volume: 358.875
Hydrophobic surface: 571.914	Hydrophilic surface: 77.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.