MMsINC Database Search


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MMsINC code: MMs02075310

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N2CCCc3cc(NC(=O)CCc4ccccc4)cc(C1)c23

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.594 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.96387	SlogP: 3.09311	Reactive groups: 0

Topological Properties
Globularity: 0.032137	Sterimol/B1: 3.15423	Sterimol/B2: 3.59685	Sterimol/B3: 4.55657
Sterimol/B4: 4.5846	Sterimol/L: 18.8071

Surface and Volume Properties
Accessible surface: 592.786	Positive charged surface: 395.128	Negative charged surface: 197.658	Volume: 314
Hydrophobic surface: 502.061	Hydrophilic surface: 90.725

Pharmacophoric Properties
Hydrogen bond donors: 1	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.