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MMsINC code: MMs00416542

Type: Ionized
Formula: C₁₉H₂₈FN₂O₂+

SMILES:

Fc1ccc(cc1)C1(O)CC2[NH+](C(C1)CC2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C19H27FN2O2/c1-18(2,3)21-17(23)12-22-15-8-9-16(22)11-19(24,10-15)13-4-6-14(20)7-5-13/h4-7,15-16,24H,8-12H2,1-3H3,(H,21,23)/p+1/t15-,16+,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0858 kcal/mol

Physical Properties
Molecular Weight: 335.443 g/mol	logS: -3.58334	SlogP: 1.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0927868	Sterimol/B1: 2.73375	Sterimol/B2: 3.12699	Sterimol/B3: 5.31394
Sterimol/B4: 5.55467	Sterimol/L: 17.6571

Surface and Volume Properties
Accessible surface: 583.348	Positive charged surface: 398.78	Negative charged surface: 184.567	Volume: 339.625
Hydrophobic surface: 465.833	Hydrophilic surface: 117.515

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00416541
ASINEX-ZINC04967680