MMsINC Database Search


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MMsINC code: MMs03561447

Type: Neutral
Formula: C₂₃H₂₂FN₂O₂+

SMILES:

Fc1ccc(OCCC[n+]2c3c([nH]c2C(O)c2ccccc2)cccc3)cc1

InChI:

InChI=1/C23H21FN2O2/c24-18-11-13-19(14-12-18)28-16-6-15-26-21-10-5-4-9-20(21)25-23(26)22(27)17-7-2-1-3-8-17/h1-5,7-14,22,27H,6,15-16H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.77 kcal/mol

Physical Properties
Molecular Weight: 377.439 g/mol	logS: -5.38641	SlogP: 4.5072	Reactive groups: 0

Topological Properties
Globularity: 0.09567	Sterimol/B1: 2.25594	Sterimol/B2: 2.46133	Sterimol/B3: 5.50169
Sterimol/B4: 10.751	Sterimol/L: 16.812

Surface and Volume Properties
Accessible surface: 654.261	Positive charged surface: 361.347	Negative charged surface: 292.914	Volume: 366.5
Hydrophobic surface: 572.172	Hydrophilic surface: 82.089

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