MMsINC Database Search


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MMsINC code: MMs00729589

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

O(CC(=O)c1c2c(n(c1)Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C23H19NO2/c25-23(17-26-19-11-5-2-6-12-19)21-16-24(15-18-9-3-1-4-10-18)22-14-8-7-13-20(21)22/h1-14,16H,15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4728 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -5.48632	SlogP: 5.2177	Reactive groups: 0

Topological Properties
Globularity: 0.0509367	Sterimol/B1: 2.25934	Sterimol/B2: 2.69398	Sterimol/B3: 5.17669
Sterimol/B4: 9.68491	Sterimol/L: 17.0475

Surface and Volume Properties
Accessible surface: 619.59	Positive charged surface: 331.315	Negative charged surface: 282.699	Volume: 344.5
Hydrophobic surface: 562.449	Hydrophilic surface: 57.141

Pharmacophoric Properties
Hydrogen bond donors: 0	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.