MMsINC Database Search


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

MMsINC code: MMs01263127

Type: Neutral
Formula: C₂₃H₁₇NO

SMILES:

O=C(Nc1ccc(cc1)-c1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H17NO/c25-23(21-11-10-18-8-4-5-9-20(18)16-21)24-22-14-12-19(13-15-22)17-6-2-1-3-7-17/h1-16H,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.202 kcal/mol

Physical Properties
Molecular Weight: 323.395 g/mol	logS: -7.65913	SlogP: 5.7591	Reactive groups: 0

Topological Properties
Globularity: 0.00839015	Sterimol/B1: 2.5926	Sterimol/B2: 2.61041	Sterimol/B3: 3.58003
Sterimol/B4: 4.67642	Sterimol/L: 20.6875

Surface and Volume Properties
Accessible surface: 588.759	Positive charged surface: 287.507	Negative charged surface: 280.367	Volume: 326.75
Hydrophobic surface: 551.76	Hydrophilic surface: 36.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.