MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02497980

Type: Ionized
Formula: C₁₄H₂₄N₃O₄+

SMILES:

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

InChI:

InChI=1/C14H23N3O4/c1-4-16(5-2)10-6-12(21-11(10)8-18)17-7-9(3)13(19)15-14(17)20/h7,10-12,18H,4-6,8H2,1-3H3,(H,15,19,20)/p+1/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9957 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -1.02337	SlogP: -1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.145471	Sterimol/B1: 2.17729	Sterimol/B2: 4.25937	Sterimol/B3: 5.86595
Sterimol/B4: 6.58745	Sterimol/L: 14.1156

Surface and Volume Properties
Accessible surface: 530.52	Positive charged surface: 360.716	Negative charged surface: 169.804	Volume: 290.875
Hydrophobic surface: 316.455	Hydrophilic surface: 214.065

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:

MMs02497979
NCID-ZINC05807660