MMsINC Database Search


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MMsINC code: MMs02670162

Type: Neutral
Formula: C₂₂H₂₀N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C22H20N2O2/c25-21(23-20-12-6-10-17-9-4-5-11-19(17)20)15-24-14-18(13-22(24)26)16-7-2-1-3-8-16/h1-12,18H,13-15H2,(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.525 kcal/mol

Physical Properties
Molecular Weight: 344.414 g/mol	logS: -5.26612	SlogP: 3.7944	Reactive groups: 0

Topological Properties
Globularity: 0.0329462	Sterimol/B1: 3.08666	Sterimol/B2: 3.11226	Sterimol/B3: 4.00755
Sterimol/B4: 6.29329	Sterimol/L: 18.9439

Surface and Volume Properties
Accessible surface: 616.253	Positive charged surface: 351.922	Negative charged surface: 254.086	Volume: 338.625
Hydrophobic surface: 543.878	Hydrophilic surface: 72.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.