MMsINC Database Search


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

MMsINC code: MMs00661511

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(c1cc(ccc1C)C)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C23H23NO/c1-16-13-14-18(3)21(15-16)22(19-10-5-4-6-11-19)24-23(25)20-12-8-7-9-17(20)2/h4-15,22H,1-3H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.247 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -6.48857	SlogP: 5.22676	Reactive groups: 0

Topological Properties
Globularity: 0.230293	Sterimol/B1: 2.25035	Sterimol/B2: 4.51489	Sterimol/B3: 5.35696
Sterimol/B4: 10.0507	Sterimol/L: 14.1435

Surface and Volume Properties
Accessible surface: 612.411	Positive charged surface: 344.292	Negative charged surface: 268.12	Volume: 347.25
Hydrophobic surface: 594.287	Hydrophilic surface: 18.124

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.