MMsINC Database Search


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MMsINC code: MMs03510171

Type: Neutral
Formula: C₁₉H₂₃FN₂O

SMILES:

Fc1ccc(cc1)CN1CCC(Nc2ccccc2OC)CC1

InChI:

InChI=1/C19H23FN2O/c1-23-19-5-3-2-4-18(19)21-17-10-12-22(13-11-17)14-15-6-8-16(20)9-7-15/h2-9,17,21H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1564 kcal/mol

Physical Properties
Molecular Weight: 314.404 g/mol	logS: -3.74487	SlogP: 4.1772	Reactive groups: 0

Topological Properties
Globularity: 0.106964	Sterimol/B1: 2.45887	Sterimol/B2: 2.72444	Sterimol/B3: 5.84946
Sterimol/B4: 6.02013	Sterimol/L: 16.2807

Surface and Volume Properties
Accessible surface: 588.979	Positive charged surface: 409.507	Negative charged surface: 179.472	Volume: 315.625
Hydrophobic surface: 564.996	Hydrophilic surface: 23.983

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03510172
PUBCHEM-ZINC06043714