MMsINC Database Search


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MMsINC code: MMs00338423

Type: Neutral
Formula: C₁₆H₁₆ClF₃N₃O+

SMILES:

Clc1ccc(cc1NC(=O)C[n+]1ccc(N(C)C)cc1)C(F)(F)F

InChI:

InChI=1/C16H15ClF3N3O/c1-22(2)12-5-7-23(8-6-12)10-15(24)21-14-9-11(16(18,19)20)3-4-13(14)17/h3-9H,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.898 kcal/mol

Physical Properties
Molecular Weight: 358.771 g/mol	logS: -3.71104	SlogP: 3.9289	Reactive groups: 0

Topological Properties
Globularity: 0.0703142	Sterimol/B1: 3.04527	Sterimol/B2: 3.52669	Sterimol/B3: 4.60349
Sterimol/B4: 6.57581	Sterimol/L: 16.1786

Surface and Volume Properties
Accessible surface: 580.867	Positive charged surface: 335.947	Negative charged surface: 244.92	Volume: 305
Hydrophobic surface: 415.552	Hydrophilic surface: 165.315

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.