MMsINC Database Search


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

MMsINC code: MMs00870367

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(C(=O)c1cc(nc2c1cc(cc2)C)-c1ccc(cc1)C)CCCC

InChI:

InChI=1/C22H23NO2/c1-4-5-12-25-22(24)19-14-21(17-9-6-15(2)7-10-17)23-20-11-8-16(3)13-18(19)20/h6-11,13-14H,4-5,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4768 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.74237	SlogP: 5.47554	Reactive groups: 0

Topological Properties
Globularity: 0.013922	Sterimol/B1: 2.42712	Sterimol/B2: 2.60372	Sterimol/B3: 2.65139
Sterimol/B4: 12.0675	Sterimol/L: 16.5481

Surface and Volume Properties
Accessible surface: 655.695	Positive charged surface: 408.083	Negative charged surface: 235.971	Volume: 345.25
Hydrophobic surface: 582.016	Hydrophilic surface: 73.679

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.