MMsINC Database Search


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MMsINC code: MMs00094626

Type: Neutral
Formula: C₁₅H₂₅N₃O₂

SMILES:

O(C)c1ccccc1N1CCN(CC1)CC(O)CNC

InChI:

InChI=1/C15H25N3O2/c1-16-11-13(19)12-17-7-9-18(10-8-17)14-5-3-4-6-15(14)20-2/h3-6,13,16,19H,7-12H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.035 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -0.9738	SlogP: 0.3975	Reactive groups: 0

Topological Properties
Globularity: 0.0566577	Sterimol/B1: 2.73627	Sterimol/B2: 4.70533	Sterimol/B3: 4.87774
Sterimol/B4: 5.11595	Sterimol/L: 17.3329

Surface and Volume Properties
Accessible surface: 559.752	Positive charged surface: 471.382	Negative charged surface: 88.37	Volume: 290.375
Hydrophobic surface: 482.823	Hydrophilic surface: 76.929

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00094627
ASINEX-ZINC00227549