MMsINC Database Search


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MMsINC code: MMs01024854

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1cc2n(Cc3ccccc3)c(C(O)=O)c(c2cc1)CNCc1ccc(cc1)C

InChI:

InChI=1/C26H26N2O3/c1-18-8-10-19(11-9-18)15-27-16-23-22-13-12-21(31-2)14-24(22)28(25(23)26(29)30)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)=87.4293 kcal/mol

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

Topological Properties
Globularity: 0.0670899	Sterimol/B1: 2.38375	Sterimol/B2: 5.46631	Sterimol/B3: 5.62843
Sterimol/B4: 7.84617	Sterimol/L: 19.181

Surface and Volume Properties
Accessible surface: 720.617	Positive charged surface: 454.345	Negative charged surface: 260.571	Volume: 414.125
Hydrophobic surface: 610.763	Hydrophilic surface: 109.854

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.