MMsINC Database Search


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MMsINC code: MMs00534260

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C(C(=O)N(CC)CC)c1c2c([nH]c1-c1ccccc1)cccc2

InChI:

InChI=1/C20H20N2O2/c1-3-22(4-2)20(24)19(23)17-15-12-8-9-13-16(15)21-18(17)14-10-6-5-7-11-14/h5-13,21H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.139 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.09587	SlogP: 3.886	Reactive groups: 0

Topological Properties
Globularity: 0.0807077	Sterimol/B1: 3.63016	Sterimol/B2: 3.82133	Sterimol/B3: 4.67854
Sterimol/B4: 7.50123	Sterimol/L: 14.6244

Surface and Volume Properties
Accessible surface: 542.047	Positive charged surface: 311.826	Negative charged surface: 226.551	Volume: 319.625
Hydrophobic surface: 438.625	Hydrophilic surface: 103.422

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.