MMsINC Database Search


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

MMsINC code: MMs02023318

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(C(=O)NC(CCCN(CC)CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H27N3O2/c1-4-22(5-2)12-8-9-14(3)21-19(24)18(23)16-13-20-17-11-7-6-10-15(16)17/h6-7,10-11,13-14,20H,4-5,8-9,12H2,1-3H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9861 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.43532	SlogP: 2.9773	Reactive groups: 0

Topological Properties
Globularity: 0.102185	Sterimol/B1: 2.29394	Sterimol/B2: 2.5468	Sterimol/B3: 6.22187
Sterimol/B4: 8.373	Sterimol/L: 17.1533

Surface and Volume Properties
Accessible surface: 640.455	Positive charged surface: 424.65	Negative charged surface: 210.527	Volume: 342.625
Hydrophobic surface: 468.54	Hydrophilic surface: 171.915

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02023319
IFLAB-ZINC04163113