MMsINC Database Search


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

MMsINC code: MMs03643741

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

OCC(NC(=O)Cc1ccncc1)C(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C19H21N3O3/c23-13-17(21-18(24)11-14-5-8-20-9-6-14)19(25)22-10-7-15-3-1-2-4-16(15)12-22/h1-6,8-9,17,23H,7,10-13H2,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.869 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.15015	SlogP: 0.95244	Reactive groups: 0

Topological Properties
Globularity: 0.0849832	Sterimol/B1: 3.07543	Sterimol/B2: 3.84597	Sterimol/B3: 3.89689
Sterimol/B4: 7.69204	Sterimol/L: 17.6443

Surface and Volume Properties
Accessible surface: 603.337	Positive charged surface: 428.157	Negative charged surface: 175.18	Volume: 325.625
Hydrophobic surface: 476.969	Hydrophilic surface: 126.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.