MMsINC Database Search


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

MMsINC code: MMs01038471

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

o1nc(nc1CCC(=O)NCCC)-c1ccc(cc1)C

InChI:

InChI=1/C15H19N3O2/c1-3-10-16-13(19)8-9-14-17-15(18-20-14)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4004 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -4.27615	SlogP: 2.50379	Reactive groups: 0

Topological Properties
Globularity: 0.0266048	Sterimol/B1: 2.74251	Sterimol/B2: 2.96382	Sterimol/B3: 3.65017
Sterimol/B4: 5.16679	Sterimol/L: 19.9231

Surface and Volume Properties
Accessible surface: 560.936	Positive charged surface: 367.962	Negative charged surface: 192.973	Volume: 273.75
Hydrophobic surface: 442.06	Hydrophilic surface: 118.876

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.