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MMsINC code: MMs02497614

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9341 kcal/mol

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

Topological Properties
Globularity: 0.215698	Sterimol/B1: 2.1264	Sterimol/B2: 2.15584	Sterimol/B3: 7.5762
Sterimol/B4: 8.25603	Sterimol/L: 15.3867

Surface and Volume Properties
Accessible surface: 584.278	Positive charged surface: 420.474	Negative charged surface: 163.804	Volume: 325.625
Hydrophobic surface: 391.543	Hydrophilic surface: 192.735

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:

MMs02497613
NCID-ZINC05784880