MMsINC Database Search


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

MMsINC code: MMs02199813

Type: Neutral
Formula: C₂₆H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3c4c(ccc3O)cccc4)cc1)cc(cc2C)C

InChI:

InChI=1/C26H20N2O2/c1-16-13-17(2)25-23(14-16)28-26(30-25)19-7-10-20(11-8-19)27-15-22-21-6-4-3-5-18(21)9-12-24(22)29/h3-15,29H,1-2H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.459 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -8.77561	SlogP: 6.72104	Reactive groups: 0

Topological Properties
Globularity: 0.0182461	Sterimol/B1: 2.51246	Sterimol/B2: 3.81292	Sterimol/B3: 4.53013
Sterimol/B4: 5.97678	Sterimol/L: 21.6719

Surface and Volume Properties
Accessible surface: 697.307	Positive charged surface: 400.047	Negative charged surface: 286.964	Volume: 385.25
Hydrophobic surface: 613.161	Hydrophilic surface: 84.146

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.