MMsINC Database Search


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MMsINC code: MMs00710798

Type: Neutral
Formula: C₁₈H₁₉FN₂O₂

SMILES:

Fc1ccccc1N1CCN(CC1)Cc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.997 kcal/mol

Physical Properties
Molecular Weight: 314.36 g/mol	logS: -3.3913	SlogP: 3.1125	Reactive groups: 0

Topological Properties
Globularity: 0.0935583	Sterimol/B1: 2.21455	Sterimol/B2: 2.61937	Sterimol/B3: 4.77609
Sterimol/B4: 6.16847	Sterimol/L: 16.9902

Surface and Volume Properties
Accessible surface: 557.079	Positive charged surface: 352.9	Negative charged surface: 204.179	Volume: 299.75
Hydrophobic surface: 443.513	Hydrophilic surface: 113.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.