MMsINC Database Search


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MMsINC code: MMs00121317

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C(NNC(=O)CCc1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20N2O2/c25-21(16-11-17-7-3-1-4-8-17)23-24-22(26)20-14-12-19(13-15-20)18-9-5-2-6-10-18/h1-10,12-15H,11,16H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.509 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.95317	SlogP: 3.74737	Reactive groups: 0

Topological Properties
Globularity: 0.0163472	Sterimol/B1: 3.61717	Sterimol/B2: 3.61833	Sterimol/B3: 4.36241
Sterimol/B4: 4.51678	Sterimol/L: 22.9642

Surface and Volume Properties
Accessible surface: 654.376	Positive charged surface: 342.839	Negative charged surface: 298.792	Volume: 343.875
Hydrophobic surface: 551.21	Hydrophilic surface: 103.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.