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MMsINC code: MMs00084973

Type: Neutral
Formula: C₁₉H₂₈N₂O₃

SMILES:

O(C(=O)C1CCCN(C1)CCC(=O)Nc1cc(ccc1C)C)CC

InChI:

InChI=1/C19H28N2O3/c1-4-24-19(23)16-6-5-10-21(13-16)11-9-18(22)20-17-12-14(2)7-8-15(17)3/h7-8,12,16H,4-6,9-11,13H2,1-3H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.601 kcal/mol

Physical Properties
Molecular Weight: 332.444 g/mol	logS: -3.04541	SlogP: 2.90714	Reactive groups: 0

Topological Properties
Globularity: 0.0391619	Sterimol/B1: 2.55278	Sterimol/B2: 4.65339	Sterimol/B3: 4.81819
Sterimol/B4: 5.13861	Sterimol/L: 20.5271

Surface and Volume Properties
Accessible surface: 651.21	Positive charged surface: 472.193	Negative charged surface: 179.017	Volume: 340.75
Hydrophobic surface: 561.436	Hydrophilic surface: 89.774

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

MMs00084974
ASINEX-ZINC00176318