MMsINC Database Search


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MMsINC code: MMs01025092

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C26H26N2O3/c1-18-8-13-22-23(16-27-15-19-9-11-21(31-2)12-10-19)25(26(29)30)28(24(22)14-18)17-20-6-4-3-5-7-20/h3-14,27H,15-17H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3701 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -5.49171	SlogP: 5.79382	Reactive groups: 0

Topological Properties
Globularity: 0.0635263	Sterimol/B1: 2.33858	Sterimol/B2: 3.39027	Sterimol/B3: 4.46085
Sterimol/B4: 10.1029	Sterimol/L: 19.9299

Surface and Volume Properties
Accessible surface: 712.465	Positive charged surface: 456.253	Negative charged surface: 252.286	Volume: 413.625
Hydrophobic surface: 604.058	Hydrophilic surface: 108.407

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.