MMsINC Database Search


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MMsINC code: MMs02646805

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1cccc1CN(Cc1ccccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-20(21-14-17-8-3-1-4-9-17)22(16-19-12-7-13-24-19)15-18-10-5-2-6-11-18/h1-13H,14-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3936 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.55361	SlogP: 4.9908	Reactive groups: 0

Topological Properties
Globularity: 0.104432	Sterimol/B1: 2.76503	Sterimol/B2: 3.6016	Sterimol/B3: 4.75397
Sterimol/B4: 8.59286	Sterimol/L: 15.2808

Surface and Volume Properties
Accessible surface: 600.897	Positive charged surface: 338.498	Negative charged surface: 262.399	Volume: 327
Hydrophobic surface: 553.106	Hydrophilic surface: 47.791

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.