MMsINC Database Search


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

MMsINC code: MMs00974309

Type: Neutral
Formula: C₂₃H₂₀N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(Nc2nc3c(c(c2)C)c(O)ccc3)cc1

InChI:

InChI=1/C23H20N2O2/c1-16-14-22(25-20-8-5-9-21(26)23(16)20)24-18-10-12-19(13-11-18)27-15-17-6-3-2-4-7-17/h2-14,26H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.093 kcal/mol

Physical Properties
Molecular Weight: 356.425 g/mol	logS: -5.83525	SlogP: 5.83782	Reactive groups: 0

Topological Properties
Globularity: 0.0257973	Sterimol/B1: 3.08305	Sterimol/B2: 3.61421	Sterimol/B3: 3.98183
Sterimol/B4: 6.88272	Sterimol/L: 19.429

Surface and Volume Properties
Accessible surface: 636.732	Positive charged surface: 374.971	Negative charged surface: 256.738	Volume: 353
Hydrophobic surface: 559.888	Hydrophilic surface: 76.844

Pharmacophoric Properties
Hydrogen bond donors: 2	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.