MMsINC Database Search


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

MMsINC code: MMs01066851

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NCCC(C)C)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C15H19N3O/c1-11(2)8-9-16-15(19)14-10-13(17-18-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,19)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8955 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -4.07457	SlogP: 2.8526	Reactive groups: 0

Topological Properties
Globularity: 0.015059	Sterimol/B1: 2.40741	Sterimol/B2: 2.78581	Sterimol/B3: 3.62434
Sterimol/B4: 4.6832	Sterimol/L: 18.7281

Surface and Volume Properties
Accessible surface: 529.677	Positive charged surface: 329.827	Negative charged surface: 199.85	Volume: 268.75
Hydrophobic surface: 377.756	Hydrophilic surface: 151.921

Pharmacophoric Properties
Hydrogen bond donors: 3	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.