MMsINC Database Search


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

MMsINC code: MMs01730576

Type: Neutral
Formula: C₁₉H₂₃N₃O₂

SMILES:

O(CC)c1cc(ccc1O)\C=N\N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H23N3O2/c1-2-24-19-14-16(8-9-18(19)23)15-20-22-12-10-21(11-13-22)17-6-4-3-5-7-17/h3-9,14-15,23H,2,10-13H2,1H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.716 kcal/mol

Physical Properties
Molecular Weight: 325.412 g/mol	logS: -3.14486	SlogP: 2.947	Reactive groups: 0

Topological Properties
Globularity: 0.0275102	Sterimol/B1: 2.49512	Sterimol/B2: 3.20626	Sterimol/B3: 3.5943
Sterimol/B4: 7.80756	Sterimol/L: 18.7804

Surface and Volume Properties
Accessible surface: 625.52	Positive charged surface: 443.19	Negative charged surface: 182.33	Volume: 328.875
Hydrophobic surface: 514.705	Hydrophilic surface: 110.815

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.