MMsINC Database Search


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

MMsINC code: MMs03243621

Type: Neutral
Formula: C₂₈H₂₄N₂O₂

SMILES:

O1C(c2c(cccc2)C1=O)(c1c2c(n(C)c1C)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C28H24N2O2/c1-17-25(20-12-6-9-15-23(20)29(17)3)28(22-14-8-5-11-19(22)27(31)32-28)26-18(2)30(4)24-16-10-7-13-21(24)26/h5-16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.618 kcal/mol

Physical Properties
Molecular Weight: 420.512 g/mol	logS: -6.41941	SlogP: 6.77904	Reactive groups: 0

Topological Properties
Globularity: 0.326519	Sterimol/B1: 4.63531	Sterimol/B2: 4.75324	Sterimol/B3: 5.85833
Sterimol/B4: 7.71301	Sterimol/L: 13.2138

Surface and Volume Properties
Accessible surface: 630.34	Positive charged surface: 390.669	Negative charged surface: 235.588	Volume: 411.5
Hydrophobic surface: 577.56	Hydrophilic surface: 52.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.