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MMsINC code: MMs01131849

Type: Neutral
Formula: C₂₀H₃₀N₂O₃

SMILES:

O(CC(O)CN(Cc1n(ccc1)Cc1ccccc1)CCCOC)C

InChI:

InChI=1/C20H30N2O3/c1-24-13-7-11-21(16-20(23)17-25-2)15-19-10-6-12-22(19)14-18-8-4-3-5-9-18/h3-6,8-10,12,20,23H,7,11,13-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9927 kcal/mol

Physical Properties
Molecular Weight: 346.471 g/mol	logS: -1.79889	SlogP: 2.915	Reactive groups: 0

Topological Properties
Globularity: 0.319022	Sterimol/B1: 2.18925	Sterimol/B2: 5.2094	Sterimol/B3: 5.7921
Sterimol/B4: 9.88103	Sterimol/L: 14.8617

Surface and Volume Properties
Accessible surface: 628.904	Positive charged surface: 477.299	Negative charged surface: 151.605	Volume: 366.5
Hydrophobic surface: 546.955	Hydrophilic surface: 81.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01131850
COMGENEX-ZINC04346788