MMsINC Database Search


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

MMsINC code: MMs02768659

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

Oc1ccc(N(CC)CC)cc1\C=N\c1ncccc1

InChI:

InChI=1/C16H19N3O/c1-3-19(4-2)14-8-9-15(20)13(11-14)12-18-16-7-5-6-10-17-16/h5-12,20H,3-4H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.306 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -2.58262	SlogP: 3.384	Reactive groups: 0

Topological Properties
Globularity: 0.0344407	Sterimol/B1: 2.17624	Sterimol/B2: 4.30273	Sterimol/B3: 4.3158
Sterimol/B4: 5.89171	Sterimol/L: 16.3344

Surface and Volume Properties
Accessible surface: 542.094	Positive charged surface: 379.093	Negative charged surface: 163.002	Volume: 279.875
Hydrophobic surface: 411.284	Hydrophilic surface: 130.81

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.