MMsINC Database Search


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MMsINC code: MMs00122588

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(CC(=O)N2C1c1c(CC2)cccc1)CCc1ccccc1

InChI:

InChI=1/C20H20N2O2/c23-18-14-21(12-10-15-6-2-1-3-7-15)20(24)19-17-9-5-4-8-16(17)11-13-22(18)19/h1-9,19H,10-14H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.734 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.65368	SlogP: 2.29274	Reactive groups: 0

Topological Properties
Globularity: 0.0389501	Sterimol/B1: 2.48141	Sterimol/B2: 3.81499	Sterimol/B3: 4.69856
Sterimol/B4: 6.2711	Sterimol/L: 16.3999

Surface and Volume Properties
Accessible surface: 560.22	Positive charged surface: 350.853	Negative charged surface: 209.367	Volume: 314
Hydrophobic surface: 503.803	Hydrophilic surface: 56.417

Pharmacophoric Properties
Hydrogen bond donors: 0	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.