MMsINC Database Search


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

MMsINC code: MMs00510890

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O=C(NCc1c2c(ccc1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H23NO/c1-22(2,3)19-13-11-17(12-14-19)21(24)23-15-18-9-6-8-16-7-4-5-10-20(16)18/h4-14H,15H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6358 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -7.19637	SlogP: 5.3337	Reactive groups: 0

Topological Properties
Globularity: 0.0962613	Sterimol/B1: 3.19504	Sterimol/B2: 3.8902	Sterimol/B3: 5.22754
Sterimol/B4: 5.5474	Sterimol/L: 16.239

Surface and Volume Properties
Accessible surface: 603.873	Positive charged surface: 345.076	Negative charged surface: 249.033	Volume: 334.75
Hydrophobic surface: 507.664	Hydrophilic surface: 96.209

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.