MMsINC Database Search


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

MMsINC code: MMs00661470

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)NCC(C)C)c1cc(ccc1C)C

InChI:

InChI=1/C21H26N2O3/c1-14(2)12-22-21(25)17-7-9-18(10-8-17)23-20(24)13-26-19-11-15(3)5-6-16(19)4/h5-11,14H,12-13H2,1-4H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0503 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.94296	SlogP: 3.70674	Reactive groups: 0

Topological Properties
Globularity: 0.0144884	Sterimol/B1: 2.56896	Sterimol/B2: 3.66915	Sterimol/B3: 3.93696
Sterimol/B4: 6.99614	Sterimol/L: 21.2936

Surface and Volume Properties
Accessible surface: 677.977	Positive charged surface: 438.611	Negative charged surface: 239.366	Volume: 361.25
Hydrophobic surface: 550.732	Hydrophilic surface: 127.245

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.