MMsINC Database Search


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

MMsINC code: MMs00756107

Type: Neutral
Formula: C₂₈H₂₂N₄O₂

SMILES:

O(c1cc(NC(=O)c2cn(nc2-c2ccccc2)-c2ccccc2)cc(N)c1)c1ccccc1

InChI:

InChI=1/C28H22N4O2/c29-21-16-22(18-25(17-21)34-24-14-8-3-9-15-24)30-28(33)26-19-32(23-12-6-2-7-13-23)31-27(26)20-10-4-1-5-11-20/h1-19H,29H2,(H,30,33)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.247 kcal/mol

Physical Properties
Molecular Weight: 446.51 g/mol	logS: -7.40755	SlogP: 6.1661	Reactive groups: 0

Topological Properties
Globularity: 0.0928528	Sterimol/B1: 2.53714	Sterimol/B2: 3.873	Sterimol/B3: 5.17138
Sterimol/B4: 12.0333	Sterimol/L: 19.0835

Surface and Volume Properties
Accessible surface: 758.107	Positive charged surface: 419.012	Negative charged surface: 339.096	Volume: 433.375
Hydrophobic surface: 640.267	Hydrophilic surface: 117.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.