MMsINC Database Search


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

MMsINC code: MMs01801482

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(Cc1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C28H26N2O/c1-20(2)22-13-11-21(12-14-22)18-30-27-10-6-5-9-26(27)29-28(30)19-31-25-16-15-23-7-3-4-8-24(23)17-25/h3-17,20H,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.009 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -8.49883	SlogP: 7.473	Reactive groups: 0

Topological Properties
Globularity: 0.106721	Sterimol/B1: 2.4886	Sterimol/B2: 3.07615	Sterimol/B3: 4.87531
Sterimol/B4: 11.1081	Sterimol/L: 17.8077

Surface and Volume Properties
Accessible surface: 693.854	Positive charged surface: 406.507	Negative charged surface: 277.781	Volume: 418.25
Hydrophobic surface: 609.35	Hydrophilic surface: 84.504

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.