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MMsINC code: MMs00766634

Type: Neutral
Formula: C₁₉H₃₀N₂O₄

SMILES:

O(CC(C)c1ccccc1)CC(O)CN1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H30N2O4/c1-3-25-19(23)21-11-9-20(10-12-21)13-18(22)15-24-14-16(2)17-7-5-4-6-8-17/h4-8,16,18,22H,3,9-15H2,1-2H3/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.307 kcal/mol

Physical Properties
Molecular Weight: 350.459 g/mol	logS: -2.07912	SlogP: 1.9417	Reactive groups: 0

Topological Properties
Globularity: 0.0351174	Sterimol/B1: 2.06138	Sterimol/B2: 3.12084	Sterimol/B3: 4.24808
Sterimol/B4: 7.46543	Sterimol/L: 21.7292

Surface and Volume Properties
Accessible surface: 681.521	Positive charged surface: 518.695	Negative charged surface: 162.826	Volume: 358
Hydrophobic surface: 562.937	Hydrophilic surface: 118.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00766635
CHEMBRIDGE-ZINC04248098