MMsINC Database Search


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

MMsINC code: MMs00568275

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

o1c2c(nc1N1CCN(CC1)C(=O)CCOC)cccc2

InChI:

InChI=1/C15H19N3O3/c1-20-11-6-14(19)17-7-9-18(10-8-17)15-16-12-4-2-3-5-13(12)21-15/h2-5H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0437 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.78402	SlogP: 1.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0528625	Sterimol/B1: 2.501	Sterimol/B2: 2.88648	Sterimol/B3: 4.97162
Sterimol/B4: 5.24881	Sterimol/L: 18.2329

Surface and Volume Properties
Accessible surface: 548.15	Positive charged surface: 419.429	Negative charged surface: 128.72	Volume: 278.875
Hydrophobic surface: 459.328	Hydrophilic surface: 88.822

Pharmacophoric Properties
Hydrogen bond donors: 0	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.