MMsINC Database Search


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MMsINC code: MMs00632324

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC1(c2c(N(C(C)C)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O2/c1-12(2)22-17-11-7-5-9-15(17)20(24,19(22)23)18-13(3)21-16-10-6-4-8-14(16)18/h4-12,21,24H,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8501 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.42645	SlogP: 3.77872	Reactive groups: 0

Topological Properties
Globularity: 0.395208	Sterimol/B1: 2.2256	Sterimol/B2: 3.39166	Sterimol/B3: 5.89697
Sterimol/B4: 8.46613	Sterimol/L: 12.8278

Surface and Volume Properties
Accessible surface: 529.708	Positive charged surface: 328.222	Negative charged surface: 199.613	Volume: 314.875
Hydrophobic surface: 419.844	Hydrophilic surface: 109.864

Pharmacophoric Properties
Hydrogen bond donors: 2	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.