MMsINC Database Search


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MMsINC code: MMs00805144

Type: Neutral
Formula: C₁₉H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CC(=O)N1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C19H21FN2O2/c1-24-18-8-6-17(7-9-18)21-10-12-22(13-11-21)19(23)14-15-2-4-16(20)5-3-15/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.723 kcal/mol

Physical Properties
Molecular Weight: 328.387 g/mol	logS: -3.70244	SlogP: 2.72557	Reactive groups: 0

Topological Properties
Globularity: 0.057869	Sterimol/B1: 2.80489	Sterimol/B2: 2.80609	Sterimol/B3: 4.48661
Sterimol/B4: 5.67565	Sterimol/L: 19.5788

Surface and Volume Properties
Accessible surface: 592.869	Positive charged surface: 402.026	Negative charged surface: 190.843	Volume: 315.375
Hydrophobic surface: 544.964	Hydrophilic surface: 47.905

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: no related molecules available.