MMsINC Database Search


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MMsINC code: MMs00428959

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1cc(ccc1)CN1c2c(cccc2)C(=O)N(CC)C1=O

InChI:

InChI=1/C17H15FN2O2/c1-2-19-16(21)14-8-3-4-9-15(14)20(17(19)22)11-12-6-5-7-13(18)10-12/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9604 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -4.11601	SlogP: 3.6944	Reactive groups: 0

Topological Properties
Globularity: 0.12624	Sterimol/B1: 2.92688	Sterimol/B2: 3.27144	Sterimol/B3: 3.61622
Sterimol/B4: 8.38743	Sterimol/L: 12.8173

Surface and Volume Properties
Accessible surface: 499.117	Positive charged surface: 285.685	Negative charged surface: 213.431	Volume: 276.875
Hydrophobic surface: 419.93	Hydrophilic surface: 79.187

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.