MMsINC Database Search


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

MMsINC code: MMs00112604

Type: Neutral
Formula: C₁₆H₁₈N₃O₃+

SMILES:

O(CC[n+]1cc(ccc1)C(=O)N)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H17N3O3/c1-12(20)18-14-4-6-15(7-5-14)22-10-9-19-8-2-3-13(11-19)16(17)21/h2-8,11H,9-10H2,1H3,(H2-,17,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2871 kcal/mol

Physical Properties
Molecular Weight: 300.338 g/mol	logS: -2.30265	SlogP: 1.3768	Reactive groups: 0

Topological Properties
Globularity: 0.0507413	Sterimol/B1: 3.01095	Sterimol/B2: 3.80911	Sterimol/B3: 4.46917
Sterimol/B4: 5.15254	Sterimol/L: 18.7047

Surface and Volume Properties
Accessible surface: 567.62	Positive charged surface: 376.06	Negative charged surface: 191.56	Volume: 289.375
Hydrophobic surface: 373.627	Hydrophilic surface: 193.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.