MMsINC Database Search


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

MMsINC code: MMs02712727

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(C)c1cc(NC(=O)Nc2nc(cc(c2)C)C)ccc1

InChI:

InChI=1/C16H17N3O2/c1-10-7-11(2)17-15(8-10)19-16(21)18-14-6-4-5-13(9-14)12(3)20/h4-9H,1-3H3,(H2,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0264 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.40475	SlogP: 3.54504	Reactive groups: 0

Topological Properties
Globularity: 0.0205302	Sterimol/B1: 2.53962	Sterimol/B2: 3.53981	Sterimol/B3: 4.16458
Sterimol/B4: 5.74079	Sterimol/L: 16.1339

Surface and Volume Properties
Accessible surface: 548.247	Positive charged surface: 337.019	Negative charged surface: 211.228	Volume: 277.75
Hydrophobic surface: 433.19	Hydrophilic surface: 115.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.