MMsINC Database Search


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MMsINC code: MMs03954017

Type: Neutral
Formula: C₂₂H₁₈N₂O₂

SMILES:

O(c1ccc(NC(=O)Cn2c3c(cccc3)cc2)cc1)c1ccccc1

InChI:

InChI=1/C22H18N2O2/c25-22(16-24-15-14-17-6-4-5-9-21(17)24)23-18-10-12-20(13-11-18)26-19-7-2-1-3-8-19/h1-15H,16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7667 kcal/mol

Physical Properties
Molecular Weight: 342.398 g/mol	logS: -5.34793	SlogP: 5.3387	Reactive groups: 0

Topological Properties
Globularity: 0.0721376	Sterimol/B1: 3.19395	Sterimol/B2: 3.6027	Sterimol/B3: 4.97015
Sterimol/B4: 5.71729	Sterimol/L: 18.6312

Surface and Volume Properties
Accessible surface: 623.317	Positive charged surface: 350.372	Negative charged surface: 267.899	Volume: 337.75
Hydrophobic surface: 573.141	Hydrophilic surface: 50.176

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