MMsINC Database Search


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

MMsINC code: MMs02714047

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

OC(=O)CCCC(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H19N3O4/c22-16(4-1-5-17(23)24)21-15-8-6-14(7-9-15)18(25)20-12-13-3-2-10-19-11-13/h2-3,6-11H,1,4-5,12H2,(H,20,25)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6075 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -2.20431	SlogP: 2.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0269372	Sterimol/B1: 2.41955	Sterimol/B2: 2.65944	Sterimol/B3: 4.83132
Sterimol/B4: 5.69259	Sterimol/L: 21.8671

Surface and Volume Properties
Accessible surface: 628.878	Positive charged surface: 415.404	Negative charged surface: 213.475	Volume: 322.25
Hydrophobic surface: 425.22	Hydrophilic surface: 203.658

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02714048
PUBCHEM-ZINC00618739