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MMsINC code: MMs01891999

Type: Ionized
Formula: C₁₈H₂₈N₃O₄+

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1)CCCC

InChI:

InChI=1/C18H27N3O4/c1-4-5-13-25-18(24)14-7-9-15(10-8-14)20-17(23)16(22)19-11-6-12-21(2)3/h7-10H,4-6,11-13H2,1-3H3,(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)=45.6544 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.26074	SlogP: 0.2328	Reactive groups: 0

Topological Properties
Globularity: 0.0166263	Sterimol/B1: 2.38889	Sterimol/B2: 3.21491	Sterimol/B3: 3.4808
Sterimol/B4: 6.3706	Sterimol/L: 24.311

Surface and Volume Properties
Accessible surface: 700.327	Positive charged surface: 531.336	Negative charged surface: 168.992	Volume: 358.375
Hydrophobic surface: 481.608	Hydrophilic surface: 218.719

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

search links for this molecule:

Parent related molecule:

MMs01891998
IBS-ZINC04763650