MMsINC Database Search


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

MMsINC code: MMs03240965

Type: Neutral
Formula: C₂₈H₂₅NO₃

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(c1)\C=C\c1ccc(OC)cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C28H25NO3/c1-30-25-12-5-20(6-13-25)4-11-24-18-23(21-7-14-26(31-2)15-8-21)19-28(29-24)22-9-16-27(32-3)17-10-22/h4-19H,1-3H3/b11-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.537 kcal/mol

Physical Properties
Molecular Weight: 423.512 g/mol	logS: -7.49964	SlogP: 6.6118	Reactive groups: 0

Topological Properties
Globularity: 0.00365192	Sterimol/B1: 2.37469	Sterimol/B2: 2.3773	Sterimol/B3: 6.06622
Sterimol/B4: 10.7737	Sterimol/L: 20.1198

Surface and Volume Properties
Accessible surface: 773.808	Positive charged surface: 477.473	Negative charged surface: 277.287	Volume: 428.5
Hydrophobic surface: 723.785	Hydrophilic surface: 50.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.