MMsINC Database Search


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

MMsINC code: MMs00868894

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1NC(=O)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-2-26-18-10-6-5-9-17(18)23-20(25)19(24)21-12-11-14-13-22-16-8-4-3-7-15(14)16/h3-10,13,22H,2,11-12H2,1H3,(H,21,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0144 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.2564	SlogP: 2.86397	Reactive groups: 0

Topological Properties
Globularity: 0.0374072	Sterimol/B1: 2.1702	Sterimol/B2: 2.59232	Sterimol/B3: 4.58968
Sterimol/B4: 8.72078	Sterimol/L: 18.7973

Surface and Volume Properties
Accessible surface: 664.326	Positive charged surface: 416.828	Negative charged surface: 242.368	Volume: 342
Hydrophobic surface: 491.484	Hydrophilic surface: 172.842

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.