MMsINC Database Search


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MMsINC code: MMs03134517

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O=C1N(CCCOC)C(=O)c2c3c1ccc(NCCCOC)c3ccc2

InChI:

InChI=1/C20H24N2O4/c1-25-12-4-10-21-17-9-8-16-18-14(17)6-3-7-15(18)19(23)22(20(16)24)11-5-13-26-2/h3,6-9,21H,4-5,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5335 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.29789	SlogP: 2.9207	Reactive groups: 0

Topological Properties
Globularity: 0.0208852	Sterimol/B1: 2.58999	Sterimol/B2: 3.24497	Sterimol/B3: 3.57858
Sterimol/B4: 7.4315	Sterimol/L: 22.1749

Surface and Volume Properties
Accessible surface: 646.417	Positive charged surface: 482.795	Negative charged surface: 152.551	Volume: 346.75
Hydrophobic surface: 557.933	Hydrophilic surface: 88.484

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.