MMsINC Database Search


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MMsINC code: MMs02002051

Type: Neutral
Formula: C₂₂H₁₈ClFN₃O₂+

SMILES:

Clc1cccc(F)c1C(=O)Nc1[n+]2c([nH]c1-c1ccc(OC)cc1)cc(cc2)C

InChI:

InChI=1/C22H17ClFN3O2/c1-13-10-11-27-18(12-13)25-20(14-6-8-15(29-2)9-7-14)21(27)26-22(28)19-16(23)4-3-5-17(19)24/h3-12H,1-2H3,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.837 kcal/mol

Physical Properties
Molecular Weight: 410.856 g/mol	logS: -7.8129	SlogP: 4.78222	Reactive groups: 0

Topological Properties
Globularity: 0.0366071	Sterimol/B1: 2.99401	Sterimol/B2: 3.41882	Sterimol/B3: 4.73105
Sterimol/B4: 8.91507	Sterimol/L: 16.7316

Surface and Volume Properties
Accessible surface: 631.348	Positive charged surface: 370.986	Negative charged surface: 260.362	Volume: 368.875
Hydrophobic surface: 533.64	Hydrophilic surface: 97.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.