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MMsINC code: MMs02067206

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C17H25N3O3/c1-12-4-5-14(13(2)10-12)18-16(21)11-15(17(22)23)20-8-6-19(3)7-9-20/h4-5,10,15H,6-9,11H2,1-3H3,(H,18,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.923 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.04374	SlogP: 1.33264	Reactive groups: 0

Topological Properties
Globularity: 0.0754494	Sterimol/B1: 2.71198	Sterimol/B2: 3.22201	Sterimol/B3: 4.47809
Sterimol/B4: 8.21437	Sterimol/L: 15.6256

Surface and Volume Properties
Accessible surface: 582.039	Positive charged surface: 434.356	Negative charged surface: 147.683	Volume: 315.25
Hydrophobic surface: 477.038	Hydrophilic surface: 105.001

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02067207
IFLAB-ZINC04939634