MMsINC Database Search


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MMsINC code: MMs00231219

Type: Neutral
Formula: C₁₈H₁₇FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H17FN2O2/c19-15-6-8-16(9-7-15)21-12-14(10-17(21)22)18(23)20-11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3002 kcal/mol

Physical Properties
Molecular Weight: 312.344 g/mol	logS: -3.50367	SlogP: 2.7614	Reactive groups: 0

Topological Properties
Globularity: 0.067798	Sterimol/B1: 3.23105	Sterimol/B2: 3.50629	Sterimol/B3: 4.21796
Sterimol/B4: 4.52622	Sterimol/L: 17.9506

Surface and Volume Properties
Accessible surface: 560.259	Positive charged surface: 314.861	Negative charged surface: 245.398	Volume: 293.25
Hydrophobic surface: 485.064	Hydrophilic surface: 75.195

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.