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MMsINC code: MMs00991585

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CCCNC(=O)Cn1cccc1C(=O)c1ccccc1)CC

InChI:

InChI=1/C18H22N2O3/c1-2-23-13-7-11-19-17(21)14-20-12-6-10-16(20)18(22)15-8-4-3-5-9-15/h3-6,8-10,12H,2,7,11,13-14H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.88 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.79203	SlogP: 2.5283	Reactive groups: 0

Topological Properties
Globularity: 0.0479723	Sterimol/B1: 3.45118	Sterimol/B2: 3.93342	Sterimol/B3: 4.10149
Sterimol/B4: 6.94489	Sterimol/L: 18.9029

Surface and Volume Properties
Accessible surface: 626.928	Positive charged surface: 416.809	Negative charged surface: 210.118	Volume: 322.25
Hydrophobic surface: 513.983	Hydrophilic surface: 112.945

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.