MMsINC Database Search


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

MMsINC code: MMs00652182

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C23H23NO/c1-17(2)18-13-15-21(16-14-18)23(25)24-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,22H,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0958 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.57117	SlogP: 5.4249	Reactive groups: 0

Topological Properties
Globularity: 0.107664	Sterimol/B1: 3.70516	Sterimol/B2: 4.49929	Sterimol/B3: 4.61753
Sterimol/B4: 7.13266	Sterimol/L: 15.5862

Surface and Volume Properties
Accessible surface: 627.582	Positive charged surface: 356.808	Negative charged surface: 270.774	Volume: 349.75
Hydrophobic surface: 558.145	Hydrophilic surface: 69.437

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.