MMsINC Database Search


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MMsINC code: MMs03351255

Type: Neutral
Formula: C₂₄H₂₃FN₃O₂+

SMILES:

Fc1ccccc1C[n+]1c2c([nH]c1CNc1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H22FN3O2/c1-2-30-24(29)17-11-13-19(14-12-17)26-15-23-27-21-9-5-6-10-22(21)28(23)16-18-7-3-4-8-20(18)25/h3-14H,2,15-16H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.559 kcal/mol

Physical Properties
Molecular Weight: 404.465 g/mol	logS: -5.8422	SlogP: 4.9644	Reactive groups: 0

Topological Properties
Globularity: 0.0513747	Sterimol/B1: 2.81909	Sterimol/B2: 4.59175	Sterimol/B3: 5.79627
Sterimol/B4: 5.85321	Sterimol/L: 19.8624

Surface and Volume Properties
Accessible surface: 692.833	Positive charged surface: 437.835	Negative charged surface: 254.998	Volume: 391.5
Hydrophobic surface: 564.258	Hydrophilic surface: 128.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.