MMsINC Database Search


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

MMsINC code: MMs00711008

Type: Neutral
Formula: C₂₈H₂₀N₂O

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C28H20N2O/c1-4-10-21(11-5-1)22-16-18-25(19-17-22)31-28-29-26(23-12-6-2-7-13-23)20-27(30-28)24-14-8-3-9-15-24/h1-20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.862 kcal/mol

Physical Properties
Molecular Weight: 400.481 g/mol	logS: -9.88893	SlogP: 7.2699	Reactive groups: 0

Topological Properties
Globularity: 0.0397031	Sterimol/B1: 3.49833	Sterimol/B2: 3.78389	Sterimol/B3: 5.05016
Sterimol/B4: 7.66764	Sterimol/L: 20.4172

Surface and Volume Properties
Accessible surface: 699.927	Positive charged surface: 343.889	Negative charged surface: 335.828	Volume: 401.625
Hydrophobic surface: 668.758	Hydrophilic surface: 31.169

Pharmacophoric Properties
Hydrogen bond donors: 0	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.