MMsINC Database Search


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

MMsINC code: MMs00575028

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C(=O)N3CCC(CC3)C)c2C)cc1

InChI:

InChI=1/C23H26N2O2/c1-16-10-12-25(13-11-16)23(26)22-17(2)20-14-19(8-9-21(20)24-22)27-15-18-6-4-3-5-7-18/h3-9,14,16,24H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6129 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.11596	SlogP: 5.19382	Reactive groups: 0

Topological Properties
Globularity: 0.0621633	Sterimol/B1: 1.969	Sterimol/B2: 3.175	Sterimol/B3: 6.12912
Sterimol/B4: 6.89938	Sterimol/L: 20.5255

Surface and Volume Properties
Accessible surface: 657.765	Positive charged surface: 419.249	Negative charged surface: 234.246	Volume: 369.875
Hydrophobic surface: 573.404	Hydrophilic surface: 84.361

Pharmacophoric Properties
Hydrogen bond donors: 1	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.