MMsINC Database Search


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MMsINC code: MMs02002046

Type: Neutral
Formula: C₂₁H₁₆ClFN₃O+

SMILES:

Clc1ccc(cc1)C(=O)Nc1[n+]2c([nH]c1-c1ccc(F)cc1)cc(cc2)C

InChI:

InChI=1/C21H15ClFN3O/c1-13-10-11-26-18(12-13)24-19(14-4-8-17(23)9-5-14)20(26)25-21(27)15-2-6-16(22)7-3-15/h2-12H,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.306 kcal/mol

Physical Properties
Molecular Weight: 380.83 g/mol	logS: -7.76252	SlogP: 4.77362	Reactive groups: 0

Topological Properties
Globularity: 0.0733442	Sterimol/B1: 3.52769	Sterimol/B2: 3.58186	Sterimol/B3: 3.75771
Sterimol/B4: 9.40707	Sterimol/L: 16.374

Surface and Volume Properties
Accessible surface: 623.912	Positive charged surface: 317.797	Negative charged surface: 306.114	Volume: 344.875
Hydrophobic surface: 545.135	Hydrophilic surface: 78.777

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