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MMsINC code: MMs01068026

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)NCCC=2CCCCC=2)c1CC)CC

InChI:

InChI=1/C19H28N2O3/c1-4-15-16(13(3)21-17(15)19(23)24-5-2)18(22)20-12-11-14-9-7-6-8-10-14/h9,21H,4-8,10-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4919 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.79252	SlogP: 3.68249	Reactive groups: 0

Topological Properties
Globularity: 0.0314927	Sterimol/B1: 2.53548	Sterimol/B2: 2.76031	Sterimol/B3: 4.30288
Sterimol/B4: 7.8252	Sterimol/L: 20.5853

Surface and Volume Properties
Accessible surface: 651.011	Positive charged surface: 471.848	Negative charged surface: 179.163	Volume: 343.5
Hydrophobic surface: 496.574	Hydrophilic surface: 154.437

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.