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MMsINC code: MMs01198916

Type: Neutral
Formula: C₁₈H₂₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NCCCCCC

InChI:

InChI=1/C18H28N2O3/c1-4-6-7-8-12-19-18(23-13-5-2)20-17(21)15-10-9-11-16(14-15)22-3/h9-11,14H,4-8,12-13H2,1-3H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1838 kcal/mol

Physical Properties
Molecular Weight: 320.433 g/mol	logS: -4.74391	SlogP: 3.7879	Reactive groups: 0

Topological Properties
Globularity: 0.0366585	Sterimol/B1: 2.84257	Sterimol/B2: 4.09179	Sterimol/B3: 4.42566
Sterimol/B4: 10.9904	Sterimol/L: 18.3905

Surface and Volume Properties
Accessible surface: 672.865	Positive charged surface: 505.103	Negative charged surface: 167.761	Volume: 341.375
Hydrophobic surface: 562.956	Hydrophilic surface: 109.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.