MMsINC Database Search


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MMsINC code: MMs00677878

Type: Ionized
Formula: C₂₁H₂₁F₂N₂O₃+

SMILES:

Fc1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H20F2N2O3/c1-24(2)11-12-25-18(13-3-7-15(22)8-4-13)17(20(27)21(25)28)19(26)14-5-9-16(23)10-6-14/h3-10,18,27H,11-12H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2846 kcal/mol

Physical Properties
Molecular Weight: 387.406 g/mol	logS: -4.32606	SlogP: 1.7831	Reactive groups: 1

Topological Properties
Globularity: 0.273817	Sterimol/B1: 2.42719	Sterimol/B2: 5.79925	Sterimol/B3: 6.36662
Sterimol/B4: 7.66578	Sterimol/L: 15.063

Surface and Volume Properties
Accessible surface: 628.323	Positive charged surface: 388.639	Negative charged surface: 239.684	Volume: 359.625
Hydrophobic surface: 466.365	Hydrophilic surface: 161.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00677873
CHEMBRIDGE-ZINC01166015