MMsINC Database Search


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MMsINC code: MMs00430382

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1cc(ccc1)Cn1c2c(n(cc2)C)cc1C(OC(C)C)=O

InChI:

InChI=1/C18H19FN2O2/c1-12(2)23-18(22)17-10-16-15(7-8-20(16)3)21(17)11-13-5-4-6-14(19)9-13/h4-10,12H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6259 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -3.12677	SlogP: 4.358	Reactive groups: 0

Topological Properties
Globularity: 0.131326	Sterimol/B1: 2.34065	Sterimol/B2: 3.32519	Sterimol/B3: 4.89463
Sterimol/B4: 7.69726	Sterimol/L: 13.9131

Surface and Volume Properties
Accessible surface: 530.089	Positive charged surface: 324.594	Negative charged surface: 205.495	Volume: 306.75
Hydrophobic surface: 429.384	Hydrophilic surface: 100.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.