MMsINC Database Search


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

MMsINC code: MMs01032530

Type: Neutral
Formula: C₂₁H₁₉N₃O₄

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cc(ccc2)C(OCC)=O)-c2c1cccc2

InChI:

InChI=1/C21H19N3O4/c1-2-27-21(26)14-6-5-7-16(10-14)23-19(25)12-24-20-15(11-22-24)13-28-18-9-4-3-8-17(18)20/h3-11H,2,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.197 kcal/mol

Physical Properties
Molecular Weight: 377.4 g/mol	logS: -4.98826	SlogP: 3.7907	Reactive groups: 0

Topological Properties
Globularity: 0.14048	Sterimol/B1: 2.52168	Sterimol/B2: 4.32115	Sterimol/B3: 5.66432
Sterimol/B4: 8.36088	Sterimol/L: 15.9325

Surface and Volume Properties
Accessible surface: 645.982	Positive charged surface: 426.959	Negative charged surface: 219.024	Volume: 353.125
Hydrophobic surface: 503.276	Hydrophilic surface: 142.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.