MMsINC Database Search


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MMsINC code: MMs01232202

Type: Neutral
Formula: C₁₉H₂₁FN₂O

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C19H21FN2O/c1-3-22(4-2)18-12-10-17(11-13-18)21-19(23)14-7-15-5-8-16(20)9-6-15/h5-14H,3-4H2,1-2H3,(H,21,23)/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9362 kcal/mol

Physical Properties
Molecular Weight: 312.388 g/mol	logS: -4.7375	SlogP: 4.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0157881	Sterimol/B1: 2.25933	Sterimol/B2: 2.35472	Sterimol/B3: 3.37783
Sterimol/B4: 6.68441	Sterimol/L: 19.2569

Surface and Volume Properties
Accessible surface: 592.919	Positive charged surface: 349.232	Negative charged surface: 243.686	Volume: 318.5
Hydrophobic surface: 484.619	Hydrophilic surface: 108.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.