MMsINC Database Search


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

MMsINC code: MMs01718390

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)c1cc(n(CC(=O)N)c1C)C

InChI:

InChI=1/C21H21N3O4/c1-12-8-17(15-6-4-5-7-18(15)23-12)21(27)28-11-19(25)16-9-13(2)24(14(16)3)10-20(22)26/h4-9H,10-11H2,1-3H3,(H2,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7079 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.01036	SlogP: 2.75296	Reactive groups: 0

Topological Properties
Globularity: 0.0172451	Sterimol/B1: 1.969	Sterimol/B2: 2.60701	Sterimol/B3: 3.82411
Sterimol/B4: 8.8785	Sterimol/L: 19.6407

Surface and Volume Properties
Accessible surface: 661.408	Positive charged surface: 405.589	Negative charged surface: 250.777	Volume: 360.625
Hydrophobic surface: 480.486	Hydrophilic surface: 180.922

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.