MMsINC Database Search


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

MMsINC code: MMs00996843

Type: Neutral
Formula: C₂₈H₂₃N₃O

SMILES:

O(Cc1ccccc1)c1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C28H23N3O/c1-20-8-7-11-22(18-20)27-30-26-13-6-5-12-25(26)28(31-27)29-23-14-16-24(17-15-23)32-19-21-9-3-2-4-10-21/h2-18H,19H2,1H3,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.205 kcal/mol

Physical Properties
Molecular Weight: 417.512 g/mol	logS: -9.04386	SlogP: 7.19422	Reactive groups: 0

Topological Properties
Globularity: 0.0255391	Sterimol/B1: 2.36341	Sterimol/B2: 3.23289	Sterimol/B3: 3.35906
Sterimol/B4: 11.5798	Sterimol/L: 19.9927

Surface and Volume Properties
Accessible surface: 724.017	Positive charged surface: 404.174	Negative charged surface: 310.217	Volume: 418.5
Hydrophobic surface: 674.295	Hydrophilic surface: 49.722

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.