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MMsINC code: MMs00846598

Type: Neutral
Formula: C₁₇H₂₇N₃O₄

SMILES:

O1CCN(CC1)CCNC(=O)c1c(C)c(n(C)c1C)C(OCC)=O

InChI:

InChI=1/C17H27N3O4/c1-5-24-17(22)15-12(2)14(13(3)19(15)4)16(21)18-6-7-20-8-10-23-11-9-20/h5-11H2,1-4H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3238 kcal/mol

Physical Properties
Molecular Weight: 337.42 g/mol	logS: -1.39333	SlogP: 1.23984	Reactive groups: 0

Topological Properties
Globularity: 0.0419135	Sterimol/B1: 2.80103	Sterimol/B2: 3.93318	Sterimol/B3: 4.905
Sterimol/B4: 5.27272	Sterimol/L: 19.7518

Surface and Volume Properties
Accessible surface: 632.553	Positive charged surface: 495.045	Negative charged surface: 137.509	Volume: 335.875
Hydrophobic surface: 516.704	Hydrophilic surface: 115.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00846599
CHEMDIV-ZINC00253829