MMsINC Database Search


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

MMsINC code: MMs02173594

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H17N3O2/c20-16(18-14-4-2-1-3-5-14)13-6-7-15(17-12-13)19-8-10-21-11-9-19/h1-7,12H,8-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.672 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -2.62688	SlogP: 2.1705	Reactive groups: 0

Topological Properties
Globularity: 0.0170206	Sterimol/B1: 2.8823	Sterimol/B2: 2.88666	Sterimol/B3: 3.92179
Sterimol/B4: 4.11485	Sterimol/L: 17.3286

Surface and Volume Properties
Accessible surface: 527.439	Positive charged surface: 372.269	Negative charged surface: 155.17	Volume: 273.5
Hydrophobic surface: 453.796	Hydrophilic surface: 73.643

Pharmacophoric Properties
Hydrogen bond donors: 1	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.