MMsINC Database Search


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MMsINC code: MMs02055181

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂

SMILES:

Fc1cc(N2CC(NC(=O)c3c4c(ccc3)cccc4)CC2=O)ccc1

InChI:

InChI=1/C21H17FN2O2/c22-15-7-4-8-17(11-15)24-13-16(12-20(24)25)23-21(26)19-10-3-6-14-5-1-2-9-18(14)19/h1-11,16H,12-13H2,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6611 kcal/mol

Physical Properties
Molecular Weight: 348.377 g/mol	logS: -5.62507	SlogP: 3.5142	Reactive groups: 0

Topological Properties
Globularity: 0.0339777	Sterimol/B1: 2.7987	Sterimol/B2: 3.25301	Sterimol/B3: 3.81597
Sterimol/B4: 6.22857	Sterimol/L: 18.8003

Surface and Volume Properties
Accessible surface: 590.375	Positive charged surface: 310.312	Negative charged surface: 268.993	Volume: 321.5
Hydrophobic surface: 528.383	Hydrophilic surface: 61.992

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.