MMsINC Database Search


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

MMsINC code: MMs00499565

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(CC)C(=O)Nc1c2nc(ccc2ccc1)-c1cc2c(nc1)cccc2

InChI:

InChI=1/C21H17N3O2/c1-2-26-21(25)24-19-9-5-7-14-10-11-18(23-20(14)19)16-12-15-6-3-4-8-17(15)22-13-16/h3-13H,2H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4148 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -5.56326	SlogP: 5.0184	Reactive groups: 0

Topological Properties
Globularity: 0.00797603	Sterimol/B1: 1.9713	Sterimol/B2: 2.55927	Sterimol/B3: 2.86577
Sterimol/B4: 10.8808	Sterimol/L: 15.6045

Surface and Volume Properties
Accessible surface: 607.779	Positive charged surface: 365.56	Negative charged surface: 226.276	Volume: 327
Hydrophobic surface: 492.026	Hydrophilic surface: 115.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.