MMsINC Database Search


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MMsINC code: MMs03613830

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)CCC(=O)N1CCn2c(ccc2)C1c1ccc(cc1)C)CC

InChI:

InChI=1/C20H24N2O3/c1-3-25-19(24)11-10-18(23)22-14-13-21-12-4-5-17(21)20(22)16-8-6-15(2)7-9-16/h4-9,12,20H,3,10-11,13-14H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6148 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -2.80505	SlogP: 3.43332	Reactive groups: 1

Topological Properties
Globularity: 0.0825268	Sterimol/B1: 3.59252	Sterimol/B2: 3.97754	Sterimol/B3: 5.20936
Sterimol/B4: 7.21759	Sterimol/L: 17.8353

Surface and Volume Properties
Accessible surface: 632.369	Positive charged surface: 420.805	Negative charged surface: 211.564	Volume: 341.125
Hydrophobic surface: 517.648	Hydrophilic surface: 114.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.