MMsINC Database Search


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MMsINC code: MMs01058300

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1ccccc1CNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cccc2

InChI:

InChI=1/C26H26N2O3/c1-18-9-3-4-11-20(18)17-28-23-13-7-6-12-21(23)22(25(28)26(29)30)16-27-15-19-10-5-8-14-24(19)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)=113.278 kcal/mol

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

Topological Properties
Globularity: 0.176032	Sterimol/B1: 3.45835	Sterimol/B2: 5.53918	Sterimol/B3: 5.62126
Sterimol/B4: 6.68889	Sterimol/L: 15.5839

Surface and Volume Properties
Accessible surface: 687.431	Positive charged surface: 438.255	Negative charged surface: 244.032	Volume: 410.625
Hydrophobic surface: 593.348	Hydrophilic surface: 94.083

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.