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MMsINC code: MMs00473913

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O1CCN(CC1)CCN1C(=O)C(NC1=O)Cc1ccccc1

InChI:

InChI=1/C16H21N3O3/c20-15-14(12-13-4-2-1-3-5-13)17-16(21)19(15)7-6-18-8-10-22-11-9-18/h1-5,14H,6-12H2,(H,17,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3358 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -2.05323	SlogP: 0.48167	Reactive groups: 0

Topological Properties
Globularity: 0.051007	Sterimol/B1: 3.07482	Sterimol/B2: 3.48172	Sterimol/B3: 4.3274
Sterimol/B4: 4.53454	Sterimol/L: 17.3616

Surface and Volume Properties
Accessible surface: 554.081	Positive charged surface: 390.277	Negative charged surface: 163.805	Volume: 292.75
Hydrophobic surface: 446.475	Hydrophilic surface: 107.606

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

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Ions/Tautomers related molecules

MMs00473914
AURORAFEINCHEMIE-ZINC05342398