MMsINC Database Search


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

MMsINC code: MMs00783405

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O1CCCC1C(=O)N1CCN(CC1)C(=O)c1cccnc1

InChI:

InChI=1/C15H19N3O3/c19-14(12-3-1-5-16-11-12)17-6-8-18(9-7-17)15(20)13-4-2-10-21-13/h1,3,5,11,13H,2,4,6-10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.751 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -1.07732	SlogP: 0.545	Reactive groups: 0

Topological Properties
Globularity: 0.0808983	Sterimol/B1: 2.4594	Sterimol/B2: 2.91157	Sterimol/B3: 3.68137
Sterimol/B4: 7.05944	Sterimol/L: 14.7742

Surface and Volume Properties
Accessible surface: 509.276	Positive charged surface: 387.421	Negative charged surface: 121.855	Volume: 273.5
Hydrophobic surface: 411.45	Hydrophilic surface: 97.826

Pharmacophoric Properties
Hydrogen bond donors: 0	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.