MMsINC Database Search


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MMsINC code: MMs01805482

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1ccc(N2CCN(CC2)C(C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C21H26N2O3/c1-3-26-21(24)20(17-7-5-4-6-8-17)23-15-13-22(14-16-23)18-9-11-19(25-2)12-10-18/h4-12,20H,3,13-16H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.808 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.91268	SlogP: 3.2171	Reactive groups: 0

Topological Properties
Globularity: 0.049928	Sterimol/B1: 2.18468	Sterimol/B2: 3.32129	Sterimol/B3: 3.7479
Sterimol/B4: 9.37646	Sterimol/L: 18.7748

Surface and Volume Properties
Accessible surface: 646.666	Positive charged surface: 464.445	Negative charged surface: 182.221	Volume: 356.375
Hydrophobic surface: 578.687	Hydrophilic surface: 67.979

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