MMsINC Database Search


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

MMsINC code: MMs00757462

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O(\N=C(/N)\c1cccnc1)C(=O)CCCc1ccccc1

InChI:

InChI=1/C16H17N3O2/c17-16(14-9-5-11-18-12-14)19-21-15(20)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11-12H,4,8,10H2,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6315 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.1287	SlogP: 2.26797	Reactive groups: 0

Topological Properties
Globularity: 0.0311052	Sterimol/B1: 2.99129	Sterimol/B2: 3.61716	Sterimol/B3: 3.61865
Sterimol/B4: 5.28957	Sterimol/L: 18.9763

Surface and Volume Properties
Accessible surface: 564.87	Positive charged surface: 371.344	Negative charged surface: 193.527	Volume: 280.25
Hydrophobic surface: 442.296	Hydrophilic surface: 122.574

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.