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MMsINC code: MMs01695960

Type: Neutral
Formula: C₁₇H₂₆N₃O₃+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)CNC(=O)c1ccccc1)(C)C

InChI:

InChI=1/C17H25N3O3/c1-17(2,20-8-10-23-11-9-20)13-19-15(21)12-18-16(22)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3,(H,18,22)(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0621 kcal/mol

Physical Properties
Molecular Weight: 320.413 g/mol	logS: -2.52298	SlogP: -0.7737	Reactive groups: 0

Topological Properties
Globularity: 0.0865933	Sterimol/B1: 2.27107	Sterimol/B2: 3.03226	Sterimol/B3: 5.05374
Sterimol/B4: 6.72455	Sterimol/L: 15.9366

Surface and Volume Properties
Accessible surface: 582.096	Positive charged surface: 424.898	Negative charged surface: 157.198	Volume: 324.875
Hydrophobic surface: 459.588	Hydrophilic surface: 122.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01695961
ENAMINE-ZINC06784874