MMsINC Database Search


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MMsINC code: MMs00655629

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)c1noc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C18H20N2O4/c1-13-2-4-14(5-3-13)16-12-15(19-24-16)17(21)20-8-6-18(7-9-20)22-10-11-23-18/h2-5,12H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.109 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.13585	SlogP: 2.62912	Reactive groups: 0

Topological Properties
Globularity: 0.0223699	Sterimol/B1: 2.94771	Sterimol/B2: 3.40183	Sterimol/B3: 3.51443
Sterimol/B4: 5.1462	Sterimol/L: 18.7462

Surface and Volume Properties
Accessible surface: 581.801	Positive charged surface: 394.522	Negative charged surface: 187.279	Volume: 308.375
Hydrophobic surface: 512.039	Hydrophilic surface: 69.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.