MMsINC Database Search


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MMsINC code: MMs01074310

Type: Neutral
Formula: C₁₈H₁₉FN₂O

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H19FN2O/c19-17-8-4-7-16(13-17)18(22)21-11-9-20(10-12-21)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1488 kcal/mol

Physical Properties
Molecular Weight: 298.361 g/mol	logS: -3.53463	SlogP: 3.0501	Reactive groups: 0

Topological Properties
Globularity: 0.0870308	Sterimol/B1: 2.47774	Sterimol/B2: 3.04926	Sterimol/B3: 3.67499
Sterimol/B4: 7.07401	Sterimol/L: 14.8841

Surface and Volume Properties
Accessible surface: 537.271	Positive charged surface: 332.174	Negative charged surface: 205.097	Volume: 290.75
Hydrophobic surface: 498.278	Hydrophilic surface: 38.993

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

MMs01074311
CHEMSTAR-ZINC00273075