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MMsINC code: MMs02497618

Type: Ionized
Formula: C₁₆H₂₈N₃O₄+

SMILES:

O1C(CO)C([NH+](CCC)CCC)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C16H27N3O4/c1-4-6-18(7-5-2)12-8-14(23-13(12)10-20)19-9-11(3)15(21)17-16(19)22/h9,12-14,20H,4-8,10H2,1-3H3,(H,17,21,22)/p+1/t12-,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0756 kcal/mol

Physical Properties
Molecular Weight: 326.417 g/mol	logS: -1.42691	SlogP: -0.3772	Reactive groups: 0

Topological Properties
Globularity: 0.17062	Sterimol/B1: 3.72914	Sterimol/B2: 4.89299	Sterimol/B3: 5.60272
Sterimol/B4: 5.79357	Sterimol/L: 15.3259

Surface and Volume Properties
Accessible surface: 575.902	Positive charged surface: 403.033	Negative charged surface: 172.869	Volume: 325.25
Hydrophobic surface: 363.611	Hydrophilic surface: 212.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02497617
NCID-ZINC05784885