MMsINC Database Search


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MMsINC code: MMs01024632

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)Cn1c2c(cccc2)c(CNCc2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C26H26N2O3/c1-18-7-9-19(10-8-18)15-27-16-23-22-5-3-4-6-24(22)28(25(23)26(29)30)17-20-11-13-21(31-2)14-12-20/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)=87.3583 kcal/mol

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

Topological Properties
Globularity: 0.0576299	Sterimol/B1: 2.85487	Sterimol/B2: 4.59889	Sterimol/B3: 5.25253
Sterimol/B4: 6.92954	Sterimol/L: 21.4982

Surface and Volume Properties
Accessible surface: 722.679	Positive charged surface: 456.165	Negative charged surface: 260.813	Volume: 413.875
Hydrophobic surface: 612.583	Hydrophilic surface: 110.096

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.