MMsINC Database Search


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MMsINC code: MMs03481210

Type: Neutral
Formula: C₂₃H₂₄FN₂O₂+

SMILES:

Fc1cc2c(NC=C(C(=O)c3ccc(OCC)cc3)C2=[N+]2CCCCC2)cc1

InChI:

InChI=1/C23H23FN2O2/c1-2-28-18-9-6-16(7-10-18)23(27)20-15-25-21-11-8-17(24)14-19(21)22(20)26-12-4-3-5-13-26/h6-11,14-15H,2-5,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.138 kcal/mol

Physical Properties
Molecular Weight: 379.455 g/mol	logS: -5.40761	SlogP: 4.4022	Reactive groups: 1

Topological Properties
Globularity: 0.108359	Sterimol/B1: 2.39749	Sterimol/B2: 5.22377	Sterimol/B3: 5.38939
Sterimol/B4: 7.05537	Sterimol/L: 16.5038

Surface and Volume Properties
Accessible surface: 626.311	Positive charged surface: 409.337	Negative charged surface: 216.974	Volume: 363.5
Hydrophobic surface: 550.02	Hydrophilic surface: 76.291

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