MMsINC Database Search


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MMsINC code: MMs00372998

Type: Neutral
Formula: C₁₅H₁₉FN₂O₃

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NCCCOC)cc1

InChI:

InChI=1/C15H19FN2O3/c1-21-8-2-7-17-15(20)11-9-14(19)18(10-11)13-5-3-12(16)4-6-13/h3-6,11H,2,7-10H2,1H3,(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9721 kcal/mol

Physical Properties
Molecular Weight: 294.326 g/mol	logS: -2.08018	SlogP: 1.3313	Reactive groups: 0

Topological Properties
Globularity: 0.0704397	Sterimol/B1: 2.90159	Sterimol/B2: 3.86542	Sterimol/B3: 3.98767
Sterimol/B4: 5.70213	Sterimol/L: 18.3433

Surface and Volume Properties
Accessible surface: 550.745	Positive charged surface: 382.757	Negative charged surface: 167.989	Volume: 277.375
Hydrophobic surface: 468.531	Hydrophilic surface: 82.214

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.