MMsINC Database Search


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MMsINC code: MMs02980937

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H19FN2O2/c19-16-9-5-4-8-15(16)18(23)21-13-11-17(22)20-12-10-14-6-2-1-3-7-14/h1-9H,10-13H2,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1054 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -3.70985	SlogP: 2.30447	Reactive groups: 0

Topological Properties
Globularity: 0.0239633	Sterimol/B1: 3.47603	Sterimol/B2: 3.6171	Sterimol/B3: 3.61943
Sterimol/B4: 4.67935	Sterimol/L: 21.0871

Surface and Volume Properties
Accessible surface: 605.869	Positive charged surface: 363.419	Negative charged surface: 242.45	Volume: 307
Hydrophobic surface: 515.587	Hydrophilic surface: 90.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.