MMsINC Database Search


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MMsINC code: MMs00599021

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(NC(=O)C3CCCCC3)cc1)cccc2

InChI:

InChI=1/C20H20N2O2/c23-19(14-6-2-1-3-7-14)21-16-12-10-15(11-13-16)20-22-17-8-4-5-9-18(17)24-20/h4-5,8-14H,1-3,6-7H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0331 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -6.75716	SlogP: 5.0136	Reactive groups: 0

Topological Properties
Globularity: 0.0235618	Sterimol/B1: 3.512	Sterimol/B2: 3.6769	Sterimol/B3: 4.18357
Sterimol/B4: 4.38264	Sterimol/L: 20.0832

Surface and Volume Properties
Accessible surface: 598.614	Positive charged surface: 387.889	Negative charged surface: 210.725	Volume: 315.25
Hydrophobic surface: 526.108	Hydrophilic surface: 72.506

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.