MMsINC Database Search


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

MMsINC code: MMs00266517

Type: Neutral
Formula: C₂₃H₂₆N₂O₃

SMILES:

OC=1c2c(N(CCCCC)C(=O)C=1C(=O)NCCc1ccccc1)cccc2

InChI:

InChI=1/C23H26N2O3/c1-2-3-9-16-25-19-13-8-7-12-18(19)21(26)20(23(25)28)22(27)24-15-14-17-10-5-4-6-11-17/h4-8,10-13,26H,2-3,9,14-16H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1427 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -5.35423	SlogP: 3.85137	Reactive groups: 0

Topological Properties
Globularity: 0.0276911	Sterimol/B1: 2.32783	Sterimol/B2: 3.20085	Sterimol/B3: 3.57537
Sterimol/B4: 10.3455	Sterimol/L: 20.3099

Surface and Volume Properties
Accessible surface: 687.918	Positive charged surface: 437.924	Negative charged surface: 249.994	Volume: 380.125
Hydrophobic surface: 564.324	Hydrophilic surface: 123.594

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.