MMsINC Database Search


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

MMsINC code: MMs03106734

Type: Neutral
Formula: C₂₅H₂₄N₄O₂

SMILES:

O(C)c1ccccc1CNc1nc(nc2c1cccc2)-c1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C25H24N4O2/c1-29(2)25(30)18-14-12-17(13-15-18)23-27-21-10-6-5-9-20(21)24(28-23)26-16-19-8-4-7-11-22(19)31-3/h4-15H,16H2,1-3H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.75 kcal/mol

Physical Properties
Molecular Weight: 412.493 g/mol	logS: -6.78622	SlogP: 4.8857	Reactive groups: 0

Topological Properties
Globularity: 0.073762	Sterimol/B1: 3.23463	Sterimol/B2: 4.75479	Sterimol/B3: 4.9575
Sterimol/B4: 9.93918	Sterimol/L: 18.2018

Surface and Volume Properties
Accessible surface: 729.768	Positive charged surface: 487.872	Negative charged surface: 230.691	Volume: 408.25
Hydrophobic surface: 650.432	Hydrophilic surface: 79.336

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.