MMsINC Database Search


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MMsINC code: MMs01131852

Type: Ionized
Formula: C₂₀H₃₁N₂O₃+

SMILES:

O(CC(O)C[NH+](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/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3674 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -1.7745	SlogP: 1.4979	Reactive groups: 0

Topological Properties
Globularity: 0.0911808	Sterimol/B1: 2.35311	Sterimol/B2: 2.71101	Sterimol/B3: 4.81258
Sterimol/B4: 11.4077	Sterimol/L: 15.4378

Surface and Volume Properties
Accessible surface: 665.539	Positive charged surface: 517.249	Negative charged surface: 148.29	Volume: 374.5
Hydrophobic surface: 589.012	Hydrophilic surface: 76.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01131851
COMGENEX-ZINC04346789