MMsINC Database Search


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MMsINC code: MMs00107750

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1ccncc1

InChI:

InChI=1/C18H22N2O4/c1-4-22-15-11-13(12-16(23-5-2)17(15)24-6-3)18(21)20-14-7-9-19-10-8-14/h7-12H,4-6H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4064 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.2295	SlogP: 3.53	Reactive groups: 0

Topological Properties
Globularity: 0.0376492	Sterimol/B1: 2.40115	Sterimol/B2: 2.51484	Sterimol/B3: 3.55706
Sterimol/B4: 11.5414	Sterimol/L: 16.4911

Surface and Volume Properties
Accessible surface: 628.324	Positive charged surface: 464.06	Negative charged surface: 164.265	Volume: 323.625
Hydrophobic surface: 496.07	Hydrophilic surface: 132.254

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.