MMsINC Database Search


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MMsINC code: MMs03066371

Type: Ionized
Formula: C₂₁H₂₃ClF₃N₂O+

SMILES:

Clc1c2c([nH]c(-c3cccc(C)c3OC)c2CCCC[NH3+])c(cc1)C(F)(F)F

InChI:

InChI=1/C21H22ClF3N2O/c1-12-6-5-8-14(20(12)28-2)18-13(7-3-4-11-26)17-16(22)10-9-15(19(17)27-18)21(23,24)25/h5-6,8-10,27H,3-4,7,11,26H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.515 kcal/mol

Physical Properties
Molecular Weight: 411.875 g/mol	logS: -6.17719	SlogP: 5.70019	Reactive groups: 0

Topological Properties
Globularity: 0.113777	Sterimol/B1: 2.83426	Sterimol/B2: 3.80015	Sterimol/B3: 3.96315
Sterimol/B4: 10.916	Sterimol/L: 14.8304

Surface and Volume Properties
Accessible surface: 648.686	Positive charged surface: 388.481	Negative charged surface: 256.305	Volume: 374.125
Hydrophobic surface: 460.061	Hydrophilic surface: 188.625

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03066370
PUBCHEM-ZINC03740525