MMsINC Database Search


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MMsINC code: MMs01178872

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1cccc1C(=O)N(Cc1cccnc1)CCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4858 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -3.71749	SlogP: 4.21617	Reactive groups: 0

Topological Properties
Globularity: 0.0708093	Sterimol/B1: 3.03117	Sterimol/B2: 3.54344	Sterimol/B3: 3.92534
Sterimol/B4: 8.15958	Sterimol/L: 16.4644

Surface and Volume Properties
Accessible surface: 577.741	Positive charged surface: 353.794	Negative charged surface: 223.947	Volume: 324.125
Hydrophobic surface: 529.034	Hydrophilic surface: 48.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.