MMsINC Database Search


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

MMsINC code: MMs00542523

Type: Neutral
Formula: C₂₆H₂₁NO

SMILES:

O1C(c2c(NC1c1ccccc1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H21NO/c1-4-12-20(13-5-1)25-27-24-19-11-10-18-23(24)26(28-25,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-19,25,27H/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.32 kcal/mol

Physical Properties
Molecular Weight: 363.46 g/mol	logS: -6.63081	SlogP: 6.5264	Reactive groups: 0

Topological Properties
Globularity: 0.419016	Sterimol/B1: 4.01731	Sterimol/B2: 4.68856	Sterimol/B3: 6.97089
Sterimol/B4: 7.32074	Sterimol/L: 14.2994

Surface and Volume Properties
Accessible surface: 611.626	Positive charged surface: 329.571	Negative charged surface: 282.055	Volume: 368.75
Hydrophobic surface: 600.898	Hydrophilic surface: 10.728

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.