MMsINC Database Search


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

MMsINC code: MMs02682949

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(Nc1ncccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C22H17N3O/c1-15-9-11-16(12-10-15)20-14-18(17-6-2-3-7-19(17)24-20)22(26)25-21-8-4-5-13-23-21/h2-14H,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.899 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.86563	SlogP: 4.85752	Reactive groups: 0

Topological Properties
Globularity: 0.00283282	Sterimol/B1: 2.20181	Sterimol/B2: 2.50902	Sterimol/B3: 3.34327
Sterimol/B4: 10.3125	Sterimol/L: 17.1614

Surface and Volume Properties
Accessible surface: 603.48	Positive charged surface: 342.227	Negative charged surface: 250.905	Volume: 334.25
Hydrophobic surface: 540.342	Hydrophilic surface: 63.138

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.