MMsINC Database Search


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MMsINC code: MMs02094613

Type: Ionized
Formula: C₁₄H₁₈ClF₃N₃O+

SMILES:

Clc1cc(cnc1CCC(=O)N1CC[NH+](CC1)C)C(F)(F)F

InChI:

InChI=1/C14H17ClF3N3O/c1-20-4-6-21(7-5-20)13(22)3-2-12-11(15)8-10(9-19-12)14(16,17)18/h8-9H,2-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.556 kcal/mol

Physical Properties
Molecular Weight: 336.765 g/mol	logS: -2.07637	SlogP: 1.35477	Reactive groups: 0

Topological Properties
Globularity: 0.0541901	Sterimol/B1: 2.60685	Sterimol/B2: 3.01739	Sterimol/B3: 3.87378
Sterimol/B4: 6.42559	Sterimol/L: 16.6658

Surface and Volume Properties
Accessible surface: 551.479	Positive charged surface: 338.568	Negative charged surface: 212.912	Volume: 285.75
Hydrophobic surface: 362.314	Hydrophilic surface: 189.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02094612
KEYORGANICS-ZINC01383342