MMsINC Database Search


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MMsINC code: MMs01032863

Type: Neutral
Formula: C₁₇H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)CNCc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C17H15FN2O2/c18-12-7-5-11(6-8-12)9-19-10-14-13-3-1-2-4-15(13)20-16(14)17(21)22/h1-8,19-20H,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1725 kcal/mol

Physical Properties
Molecular Weight: 298.317 g/mol	logS: -3.60048	SlogP: 3.8278	Reactive groups: 0

Topological Properties
Globularity: 0.0965462	Sterimol/B1: 2.53212	Sterimol/B2: 3.52052	Sterimol/B3: 3.64908
Sterimol/B4: 8.91446	Sterimol/L: 14.6435

Surface and Volume Properties
Accessible surface: 536.47	Positive charged surface: 297.66	Negative charged surface: 234.094	Volume: 277.5
Hydrophobic surface: 402.137	Hydrophilic surface: 134.333

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.