MMsINC Database Search


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

MMsINC code: MMs01062953

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C(NCCCC)c1cc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C19H19N3O/c1-2-3-10-21-19(23)16-13-18(14-8-11-20-12-9-14)22-17-7-5-4-6-15(16)17/h4-9,11-13H,2-3,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5305 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.30079	SlogP: 3.8267	Reactive groups: 0

Topological Properties
Globularity: 0.010967	Sterimol/B1: 2.42579	Sterimol/B2: 2.59926	Sterimol/B3: 5.72295
Sterimol/B4: 7.74983	Sterimol/L: 15.7685

Surface and Volume Properties
Accessible surface: 574.274	Positive charged surface: 383.949	Negative charged surface: 180.664	Volume: 307.625
Hydrophobic surface: 480.358	Hydrophilic surface: 93.916

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.