MMsINC Database Search


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MMsINC code: MMs02055272

Type: Neutral
Formula: C₂₁H₁₇FN₂O₂

SMILES:

Fc1ccc(N2CC(NC(=O)c3cc4c(cc3)cccc4)CC2=O)cc1

InChI:

InChI=1/C21H17FN2O2/c22-17-7-9-19(10-8-17)24-13-18(12-20(24)25)23-21(26)16-6-5-14-3-1-2-4-15(14)11-16/h1-11,18H,12-13H2,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.064 kcal/mol

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

Topological Properties
Globularity: 0.0522825	Sterimol/B1: 3.02845	Sterimol/B2: 3.83474	Sterimol/B3: 3.83605
Sterimol/B4: 6.57228	Sterimol/L: 18.2223

Surface and Volume Properties
Accessible surface: 600.419	Positive charged surface: 309.932	Negative charged surface: 279.416	Volume: 325.5
Hydrophobic surface: 531.383	Hydrophilic surface: 69.036

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.