MMsINC Database Search


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

MMsINC code: MMs02349881

Type: Neutral
Formula: C₁₈H₂₁ClN₃O₂+

SMILES:

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

InChI:

InChI=1/C18H20ClN3O2/c1-3-22(4-2)18(24)14-6-5-11-21(12-14)13-17(23)20-16-9-7-15(19)8-10-16/h5-12H,3-4,13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.846 kcal/mol

Physical Properties
Molecular Weight: 346.838 g/mol	logS: -3.42164	SlogP: 3.0146	Reactive groups: 0

Topological Properties
Globularity: 0.0679679	Sterimol/B1: 2.33746	Sterimol/B2: 2.60834	Sterimol/B3: 5.31567
Sterimol/B4: 7.25884	Sterimol/L: 17.5518

Surface and Volume Properties
Accessible surface: 615.188	Positive charged surface: 376.654	Negative charged surface: 238.533	Volume: 332.375
Hydrophobic surface: 480.202	Hydrophilic surface: 134.986

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.