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MMsINC code: MMs01660209

Type: Neutral
Formula: C₁₇H₁₈ClFN₃O₃+

SMILES:

Clc1cc(F)c(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)cc1

InChI:

InChI=1/C17H17ClFN3O3/c18-12-3-4-14(13(19)10-12)20-16(23)11-21-5-7-22(8-6-21)17(24)15-2-1-9-25-15/h1-4,9-10H,5-8,11H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3517 kcal/mol

Physical Properties
Molecular Weight: 366.8 g/mol	logS: -4.22463	SlogP: 1.0515	Reactive groups: 0

Topological Properties
Globularity: 0.0512565	Sterimol/B1: 2.89397	Sterimol/B2: 2.99115	Sterimol/B3: 4.39524
Sterimol/B4: 6.69343	Sterimol/L: 19.5078

Surface and Volume Properties
Accessible surface: 611.009	Positive charged surface: 340.494	Negative charged surface: 270.514	Volume: 323.625
Hydrophobic surface: 512.937	Hydrophilic surface: 98.072

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01660210
ENAMINE-ZINC06251518