MMsINC Database Search


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

MMsINC code: MMs00850255

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)C(C(=O)NCc1ncccc1)C

InChI:

InChI=1/C18H19N3O3/c1-12-6-7-16-15(9-12)21(17(22)11-24-16)13(2)18(23)20-10-14-5-3-4-8-19-14/h3-9,13H,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.564 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.31658	SlogP: 2.08672	Reactive groups: 0

Topological Properties
Globularity: 0.0596478	Sterimol/B1: 1.969	Sterimol/B2: 3.62945	Sterimol/B3: 4.14379
Sterimol/B4: 8.87053	Sterimol/L: 16.6417

Surface and Volume Properties
Accessible surface: 586.162	Positive charged surface: 380.515	Negative charged surface: 205.647	Volume: 309.5
Hydrophobic surface: 483.417	Hydrophilic surface: 102.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.