MMsINC Database Search


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

MMsINC code: MMs00283403

Type: Ionized
Formula: C₁₆H₂₅ClN₃O₂+

SMILES:

ClCCC(=O)Nc1ccc(cc1)C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C16H24ClN3O2/c1-3-20(4-2)12-11-18-16(22)13-5-7-14(8-6-13)19-15(21)9-10-17/h5-8H,3-4,9-12H2,1-2H3,(H,18,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8541 kcal/mol

Physical Properties
Molecular Weight: 326.848 g/mol	logS: -2.90822	SlogP: 0.9085	Reactive groups: 1

Topological Properties
Globularity: 0.0265874	Sterimol/B1: 2.26747	Sterimol/B2: 3.03248	Sterimol/B3: 3.73467
Sterimol/B4: 6.11871	Sterimol/L: 21.3708

Surface and Volume Properties
Accessible surface: 633.57	Positive charged surface: 413.732	Negative charged surface: 219.838	Volume: 327.75
Hydrophobic surface: 417.352	Hydrophilic surface: 216.218

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:

Parent related molecule:

MMs00283402
ASINEX-ZINC03012589