MMsINC Database Search


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MMsINC code: MMs01708277

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)NC(CC)C)C(=O)NC1(CC)c1ccccc1

InChI:

InChI=1/C17H23N3O3/c1-4-12(3)18-14(21)11-20-15(22)17(5-2,19-16(20)23)13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3,(H,18,21)(H,19,23)/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7251 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -3.36013	SlogP: 2.0699	Reactive groups: 0

Topological Properties
Globularity: 0.138458	Sterimol/B1: 2.0691	Sterimol/B2: 5.48139	Sterimol/B3: 5.63391
Sterimol/B4: 6.27577	Sterimol/L: 13.6732

Surface and Volume Properties
Accessible surface: 577.933	Positive charged surface: 365.247	Negative charged surface: 212.686	Volume: 313.375
Hydrophobic surface: 407.868	Hydrophilic surface: 170.065

Pharmacophoric Properties
Hydrogen bond donors: 2	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.