MMsINC Database Search


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MMsINC code: MMs00860739

Type: Neutral
Formula: C₂₆H₂₃NO₄

SMILES:

O(C(=O)COc1ccccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.956 kcal/mol

Physical Properties
Molecular Weight: 413.473 g/mol	logS: -6.15323	SlogP: 5.45142	Reactive groups: 0

Topological Properties
Globularity: 0.0519882	Sterimol/B1: 2.80761	Sterimol/B2: 3.49644	Sterimol/B3: 4.83143
Sterimol/B4: 7.8232	Sterimol/L: 21.1676

Surface and Volume Properties
Accessible surface: 719.491	Positive charged surface: 391.275	Negative charged surface: 323.25	Volume: 406.25
Hydrophobic surface: 624.78	Hydrophilic surface: 94.711

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.