MMsINC Database Search


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MMsINC code: MMs01394314

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O1c2c(cccc2C(=O)N(CCOc2ccccc2)C)C(=O)C(C)=C1c1ccccc1

InChI:

InChI=1/C26H23NO4/c1-18-23(28)21-14-9-15-22(25(21)31-24(18)19-10-5-3-6-11-19)26(29)27(2)16-17-30-20-12-7-4-8-13-20/h3-15H,16-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.119 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.4503	SlogP: 4.8439	Reactive groups: 1

Topological Properties
Globularity: 0.174513	Sterimol/B1: 3.52527	Sterimol/B2: 5.73431	Sterimol/B3: 6.24156
Sterimol/B4: 7.7393	Sterimol/L: 14.9037

Surface and Volume Properties
Accessible surface: 700.941	Positive charged surface: 429.015	Negative charged surface: 271.926	Volume: 403.625
Hydrophobic surface: 644.406	Hydrophilic surface: 56.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.