MMsINC Database Search


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MMsINC code: MMs00855440

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

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

InChI:

InChI=1/C20H20N2O2/c1-3-12-22-17-11-7-5-9-15(17)20(24,19(22)23)18-13(2)21-16-10-6-4-8-14(16)18/h4-11,21,24H,3,12H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5665 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.30101	SlogP: 3.78032	Reactive groups: 0

Topological Properties
Globularity: 0.257273	Sterimol/B1: 2.64011	Sterimol/B2: 4.60441	Sterimol/B3: 6.0638
Sterimol/B4: 6.15684	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 547.474	Positive charged surface: 344.041	Negative charged surface: 201.651	Volume: 317.125
Hydrophobic surface: 444.997	Hydrophilic surface: 102.477

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.