MMsINC Database Search


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MMsINC code: MMs00768145

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ccc(NC2CC(=O)N(CCOC)C2=O)cc1

InChI:

InChI=1/C17H23N3O4/c1-23-9-8-20-16(21)12-15(17(20)22)18-13-2-4-14(5-3-13)19-6-10-24-11-7-19/h2-5,15,18H,6-12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.201 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -2.02752	SlogP: 0.709	Reactive groups: 0

Topological Properties
Globularity: 0.0918915	Sterimol/B1: 2.09428	Sterimol/B2: 3.71901	Sterimol/B3: 4.6251
Sterimol/B4: 8.15616	Sterimol/L: 16.3629

Surface and Volume Properties
Accessible surface: 588.539	Positive charged surface: 460.348	Negative charged surface: 128.191	Volume: 318.375
Hydrophobic surface: 482.596	Hydrophilic surface: 105.943

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.