MMsINC Database Search


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

MMsINC code: MMs02082934

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C(Nc1ccccc1CC)C(=O)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2/c1-2-13-7-3-4-8-14(13)19-16(21)15(20)18-11-12-6-5-9-17-10-12/h3-10H,2,11H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1552 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.94499	SlogP: 2.16527	Reactive groups: 0

Topological Properties
Globularity: 0.043389	Sterimol/B1: 2.54566	Sterimol/B2: 2.88344	Sterimol/B3: 4.22734
Sterimol/B4: 7.47366	Sterimol/L: 16.5523

Surface and Volume Properties
Accessible surface: 545.065	Positive charged surface: 354.44	Negative charged surface: 190.625	Volume: 279.375
Hydrophobic surface: 420.791	Hydrophilic surface: 124.274

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.