MMsINC Database Search


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MMsINC code: MMs00820961

Type: Ionized
Formula: C₁₆H₂₄N₃O₃+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)Cc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H23N3O3/c1-3-22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(7-5-14)17-13(2)20/h4-7H,3,8-12H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0926 kcal/mol

Physical Properties
Molecular Weight: 306.386 g/mol	logS: -2.06084	SlogP: 0.7684	Reactive groups: 0

Topological Properties
Globularity: 0.0461081	Sterimol/B1: 1.969	Sterimol/B2: 3.21222	Sterimol/B3: 3.7195
Sterimol/B4: 7.87924	Sterimol/L: 18.3465

Surface and Volume Properties
Accessible surface: 599.511	Positive charged surface: 443.122	Negative charged surface: 156.389	Volume: 309.75
Hydrophobic surface: 462.63	Hydrophilic surface: 136.881

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00820960
CHEMBRIDGE-ZINC04988870