MMsINC Database Search


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MMsINC code: MMs00843080

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)C1CCCC1

InChI:

InChI=1/C18H22N2O4/c21-17-8-13(10-20(17)14-3-1-2-4-14)18(22)19-9-12-5-6-15-16(7-12)24-11-23-15/h5-7,13-14H,1-4,8-11H2,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8227 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.29585	SlogP: 2.089	Reactive groups: 0

Topological Properties
Globularity: 0.0473737	Sterimol/B1: 2.35906	Sterimol/B2: 2.80331	Sterimol/B3: 4.04804
Sterimol/B4: 6.50661	Sterimol/L: 18.4995

Surface and Volume Properties
Accessible surface: 586.276	Positive charged surface: 410.568	Negative charged surface: 175.708	Volume: 313.875
Hydrophobic surface: 443.998	Hydrophilic surface: 142.278

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.