MMsINC Database Search


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MMsINC code: MMs01426864

Type: Tautomer
Formula: C₂₀H₃₂N₂O₃

SMILES:

O(CC(O)CN1CCN(CC1)C(=O)C(C)C)c1ccccc1C(C)C

InChI:

InChI=1/C20H32N2O3/c1-15(2)18-7-5-6-8-19(18)25-14-17(23)13-21-9-11-22(12-10-21)20(24)16(3)4/h5-8,15-17,23H,9-14H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.349 kcal/mol

Physical Properties
Molecular Weight: 348.487 g/mol	logS: -2.94784	SlogP: 2.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0547493	Sterimol/B1: 2.23584	Sterimol/B2: 3.31159	Sterimol/B3: 5.48006
Sterimol/B4: 6.58174	Sterimol/L: 18.7944

Surface and Volume Properties
Accessible surface: 665.638	Positive charged surface: 488.038	Negative charged surface: 177.599	Volume: 368.125
Hydrophobic surface: 520.249	Hydrophilic surface: 145.389

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

search links for this molecule:

Parent related molecule:

MMs01426863
ENAMINE-ZINC03412754