MMsINC Database Search


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MMsINC code: MMs00840394

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(N3CC(CC(C3)C)C)c2ccc1

InChI:

InChI=1/C20H26N2O3/c1-5-25-20(23)16-10-21-18-15(7-6-8-17(18)24-4)19(16)22-11-13(2)9-14(3)12-22/h6-8,10,13-14H,5,9,11-12H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.613 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -3.81784	SlogP: 3.9024	Reactive groups: 0

Topological Properties
Globularity: 0.129901	Sterimol/B1: 1.969	Sterimol/B2: 4.22025	Sterimol/B3: 4.28598
Sterimol/B4: 10.8391	Sterimol/L: 14.6406

Surface and Volume Properties
Accessible surface: 600.545	Positive charged surface: 469.75	Negative charged surface: 127.632	Volume: 342.875
Hydrophobic surface: 489.954	Hydrophilic surface: 110.591

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.