MMsINC Database Search


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

MMsINC code: MMs01748652

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

O(c1cccc(C)c1C)c1nc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C21H17N3O/c1-14-8-7-12-19(15(14)2)25-21-16-9-3-4-10-17(16)23-20(24-21)18-11-5-6-13-22-18/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.216 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -6.2591	SlogP: 5.10094	Reactive groups: 0

Topological Properties
Globularity: 0.165212	Sterimol/B1: 2.32464	Sterimol/B2: 4.24522	Sterimol/B3: 6.08719
Sterimol/B4: 8.81534	Sterimol/L: 14.2357

Surface and Volume Properties
Accessible surface: 572.498	Positive charged surface: 342.027	Negative charged surface: 226.578	Volume: 326
Hydrophobic surface: 528.072	Hydrophilic surface: 44.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.