MMsINC Database Search


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

MMsINC code: MMs02609155

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1)N(Cc1ccccc1)C

InChI:

InChI=1/C19H19N3O/c1-22(14-15-6-4-3-5-7-15)19-20-12-17(13-21-19)16-8-10-18(23-2)11-9-16/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8571 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.06155	SlogP: 4.055	Reactive groups: 0

Topological Properties
Globularity: 0.0488854	Sterimol/B1: 2.33209	Sterimol/B2: 3.30891	Sterimol/B3: 3.73212
Sterimol/B4: 7.71231	Sterimol/L: 18.3209

Surface and Volume Properties
Accessible surface: 568.83	Positive charged surface: 397.482	Negative charged surface: 160.728	Volume: 312.5
Hydrophobic surface: 533.451	Hydrophilic surface: 35.379

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.