MMsINC Database Search


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

MMsINC code: MMs02011838

Type: Neutral
Formula: C₂₆H₂₂N₂O₂

SMILES:

O=C(Nc1cc2c(cc1NC(=O)c1cc(ccc1)C)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C26H22N2O2/c1-17-7-5-11-21(13-17)25(29)27-23-15-19-9-3-4-10-20(19)16-24(23)28-26(30)22-12-6-8-18(2)14-22/h3-16H,1-2H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.384 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -8.15058	SlogP: 5.96124	Reactive groups: 0

Topological Properties
Globularity: 0.0185178	Sterimol/B1: 2.54294	Sterimol/B2: 3.31107	Sterimol/B3: 3.4292
Sterimol/B4: 11.0681	Sterimol/L: 17.8766

Surface and Volume Properties
Accessible surface: 685.435	Positive charged surface: 371.795	Negative charged surface: 303.921	Volume: 392.25
Hydrophobic surface: 623.357	Hydrophilic surface: 62.078

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.