MMsINC Database Search


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MMsINC code: MMs01058303

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1)CNCc1c2c(n(Cc3ccc(cc3)C)c1C(O)=O)cccc2

InChI:

InChI=1/C26H26N2O3/c1-18-10-12-19(13-11-18)17-28-24-9-4-3-8-22(24)23(25(28)26(29)30)16-27-15-20-6-5-7-21(14-20)31-2/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)=87.9041 kcal/mol

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

Topological Properties
Globularity: 0.0550164	Sterimol/B1: 2.91161	Sterimol/B2: 3.86216	Sterimol/B3: 5.06657
Sterimol/B4: 7.46257	Sterimol/L: 20.768

Surface and Volume Properties
Accessible surface: 720.111	Positive charged surface: 454.861	Negative charged surface: 260.117	Volume: 413.375
Hydrophobic surface: 608.937	Hydrophilic surface: 111.174

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.