MMsINC Database Search


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MMsINC code: MMs00983901

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)N2CCc3c(C2)cccc3)c1C)-c1ccccc1)CC

InChI:

InChI=1/C26H28N2O3/c1-4-31-26(30)24-18(2)25(21-11-6-5-7-12-21)28(19(24)3)17-23(29)27-15-14-20-10-8-9-13-22(20)16-27/h5-13H,4,14-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.029 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -5.31844	SlogP: 5.06631	Reactive groups: 0

Topological Properties
Globularity: 0.104928	Sterimol/B1: 2.16081	Sterimol/B2: 2.97874	Sterimol/B3: 5.24257
Sterimol/B4: 11.6025	Sterimol/L: 17.4028

Surface and Volume Properties
Accessible surface: 726.277	Positive charged surface: 446.255	Negative charged surface: 280.022	Volume: 418.875
Hydrophobic surface: 647.534	Hydrophilic surface: 78.743

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

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Ions/Tautomers related molecules: no related molecules available.