MMsINC Database Search


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

MMsINC code: MMs01025115

Type: Neutral
Formula: C₂₆H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNCc1ccccc1)Cc1ccc(cc1)C

InChI:

InChI=1/C26H26N2O2/c1-18-8-11-21(12-9-18)17-28-24-14-19(2)10-13-22(24)23(25(28)26(29)30)16-27-15-20-6-4-3-5-7-20/h3-14,27H,15-17H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.487 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.91525	SlogP: 6.09364	Reactive groups: 0

Topological Properties
Globularity: 0.0686194	Sterimol/B1: 2.523	Sterimol/B2: 3.22006	Sterimol/B3: 5.18332
Sterimol/B4: 9.06363	Sterimol/L: 19.2072

Surface and Volume Properties
Accessible surface: 705.712	Positive charged surface: 422.207	Negative charged surface: 278.372	Volume: 406
Hydrophobic surface: 605.192	Hydrophilic surface: 100.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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.