MMsINC Database Search


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

MMsINC code: MMs01731888

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1679 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.24355	SlogP: 3.48197	Reactive groups: 0

Topological Properties
Globularity: 0.0565165	Sterimol/B1: 2.47457	Sterimol/B2: 3.22444	Sterimol/B3: 4.23764
Sterimol/B4: 9.36344	Sterimol/L: 15.5105

Surface and Volume Properties
Accessible surface: 575.112	Positive charged surface: 397.943	Negative charged surface: 172.333	Volume: 307.625
Hydrophobic surface: 528.286	Hydrophilic surface: 46.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.