MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02349898

Type: Neutral
Formula: C₂₀H₁₇ClN₃O₂+

SMILES:

Clc1ccc(NC(=O)C[n+]2cc(ccc2)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C20H16ClN3O2/c21-16-8-10-18(11-9-16)22-19(25)14-24-12-4-5-15(13-24)20(26)23-17-6-2-1-3-7-17/h1-13H,14H2,(H-,22,23,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.277 kcal/mol

Physical Properties
Molecular Weight: 366.828 g/mol	logS: -4.69707	SlogP: 3.7849	Reactive groups: 0

Topological Properties
Globularity: 0.0375591	Sterimol/B1: 3.39327	Sterimol/B2: 3.44963	Sterimol/B3: 3.8879
Sterimol/B4: 7.5501	Sterimol/L: 19.2722

Surface and Volume Properties
Accessible surface: 639.201	Positive charged surface: 350.489	Negative charged surface: 288.712	Volume: 340.375
Hydrophobic surface: 533.856	Hydrophilic surface: 105.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.