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MMsINC code: MMs01658435

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)NCC1CCCCC1

InChI:

InChI=1/C18H22N2O3/c21-17(20-10-13-6-2-1-3-7-13)12-23-18(22)15-11-19-16-9-5-4-8-14(15)16/h4-5,8-9,11,13,19H,1-3,6-7,10,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9132 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.40345	SlogP: 3.0212	Reactive groups: 0

Topological Properties
Globularity: 0.0162941	Sterimol/B1: 2.48603	Sterimol/B2: 2.82236	Sterimol/B3: 3.3986
Sterimol/B4: 5.92143	Sterimol/L: 20.2104

Surface and Volume Properties
Accessible surface: 601.402	Positive charged surface: 400.104	Negative charged surface: 195.455	Volume: 309.375
Hydrophobic surface: 471.093	Hydrophilic surface: 130.309

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.