MMsINC Database Search


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MMsINC code: MMs01540443

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C(NC1=O)(CC)c1ccccc1

InChI:

InChI=1/C17H21N3O4/c1-2-17(13-6-4-3-5-7-13)15(22)20(16(23)18-17)12-14(21)19-8-10-24-11-9-19/h3-7H,2,8-12H2,1H3,(H,18,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1392 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.68943	SlogP: 1.014	Reactive groups: 0

Topological Properties
Globularity: 0.0856654	Sterimol/B1: 2.28259	Sterimol/B2: 3.67823	Sterimol/B3: 4.10727
Sterimol/B4: 8.73118	Sterimol/L: 14.6443

Surface and Volume Properties
Accessible surface: 560.041	Positive charged surface: 377.783	Negative charged surface: 182.258	Volume: 310.375
Hydrophobic surface: 427.287	Hydrophilic surface: 132.754

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: no related molecules available.