MMsINC Database Search


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MMsINC code: MMs02483476

Type: Ionized
Formula: C₁₈H₃₀N₃O₄+

SMILES:

O(CC[NH+](CCc1ccccc1)CCOC(=O)NCC)C(=O)NCC

InChI:

InChI=1/C18H29N3O4/c1-3-19-17(22)24-14-12-21(13-15-25-18(23)20-4-2)11-10-16-8-6-5-7-9-16/h5-9H,3-4,10-15H2,1-2H3,(H,19,22)(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.87575 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -2.44661	SlogP: 0.60617	Reactive groups: 0

Topological Properties
Globularity: 0.254238	Sterimol/B1: 2.83502	Sterimol/B2: 3.4695	Sterimol/B3: 6.10298
Sterimol/B4: 7.67234	Sterimol/L: 15.7525

Surface and Volume Properties
Accessible surface: 641.063	Positive charged surface: 458.005	Negative charged surface: 183.058	Volume: 364.5
Hydrophobic surface: 503.689	Hydrophilic surface: 137.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02483475
NCID-ZINC05650412