MMsINC Database Search


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MMsINC code: MMs03211696

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O1C=2C(C=C/C(=N/CC)/C=2)=C(c2c1cc(NCC)cc2)c1ccccc1C(OCC)=O

InChI:

InChI=1/C26H26N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28-5-2)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30-6-3/h7-16,27H,4-6H2,1-3H3/b28-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.586 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.98274	SlogP: 5.22129	Reactive groups: 0

Topological Properties
Globularity: 0.198354	Sterimol/B1: 4.22966	Sterimol/B2: 4.76659	Sterimol/B3: 7.0067
Sterimol/B4: 7.82517	Sterimol/L: 18.7895

Surface and Volume Properties
Accessible surface: 725.007	Positive charged surface: 498.159	Negative charged surface: 224.627	Volume: 413.625
Hydrophobic surface: 604.507	Hydrophilic surface: 120.5

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.