MMsINC Database Search


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

MMsINC code: MMs01173850

Type: Ionized
Formula: C₁₆H₁₉ClN₃O+

SMILES:

Clc1ccc(NC(=O)N(CCC[NH3+])c2ccccc2)cc1

InChI:

InChI=1/C16H18ClN3O/c17-13-7-9-14(10-8-13)19-16(21)20(12-4-11-18)15-5-2-1-3-6-15/h1-3,5-10H,4,11-12,18H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8942 kcal/mol

Physical Properties
Molecular Weight: 304.801 g/mol	logS: -3.74909	SlogP: 3.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0562781	Sterimol/B1: 2.6628	Sterimol/B2: 2.68039	Sterimol/B3: 3.64902
Sterimol/B4: 9.30664	Sterimol/L: 16.2368

Surface and Volume Properties
Accessible surface: 573.615	Positive charged surface: 337.554	Negative charged surface: 236.061	Volume: 298.875
Hydrophobic surface: 464.456	Hydrophilic surface: 109.159

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01173849
COMGENEX-ZINC05095595