MMsINC Database Search


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MMsINC code: MMs02242207

Type: Neutral
Formula: C₂₆H₂₃NO₃

SMILES:

O(CC(O)CNc1ccccc1C(=O)c1ccccc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C26H23NO3/c28-21(18-30-25-16-8-12-19-9-4-5-13-22(19)25)17-27-24-15-7-6-14-23(24)26(29)20-10-2-1-3-11-20/h1-16,21,27-28H,17-18H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.082 kcal/mol

Physical Properties
Molecular Weight: 397.474 g/mol	logS: -6.77421	SlogP: 4.9226	Reactive groups: 0

Topological Properties
Globularity: 0.0454359	Sterimol/B1: 2.75666	Sterimol/B2: 3.01261	Sterimol/B3: 5.69777
Sterimol/B4: 9.73756	Sterimol/L: 18.0278

Surface and Volume Properties
Accessible surface: 698.388	Positive charged surface: 393.127	Negative charged surface: 295.293	Volume: 395
Hydrophobic surface: 625.927	Hydrophilic surface: 72.461

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.