MMsINC Database Search


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MMsINC code: MMs01429723

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)c1ccc(OCc2c(noc2C)C)cc1

InChI:

InChI=1/C18H22N2O4/c1-12-17(13(2)24-20-12)11-23-15-7-5-14(6-8-15)18(21)19-10-16-4-3-9-22-16/h5-8,16H,3-4,9-11H2,1-2H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2241 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.31744	SlogP: 3.04564	Reactive groups: 0

Topological Properties
Globularity: 0.0642445	Sterimol/B1: 2.41024	Sterimol/B2: 3.31722	Sterimol/B3: 5.53622
Sterimol/B4: 6.3342	Sterimol/L: 19.0392

Surface and Volume Properties
Accessible surface: 621.14	Positive charged surface: 399.787	Negative charged surface: 221.353	Volume: 320.875
Hydrophobic surface: 534.541	Hydrophilic surface: 86.599

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