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MMsINC code: MMs02497637

Type: Ionized
Formula: C₁₃H₂₂N₃O₄+

SMILES:

O1C(CO)C([NH2+]CCC)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C13H21N3O4/c1-3-4-14-9-5-11(20-10(9)7-17)16-6-8(2)12(18)15-13(16)19/h6,9-11,14,17H,3-5,7H2,1-2H3,(H,15,18,19)/p+1/t9-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.24914 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -0.76698	SlogP: -1.1087	Reactive groups: 0

Topological Properties
Globularity: 0.053427	Sterimol/B1: 2.93943	Sterimol/B2: 3.24684	Sterimol/B3: 3.38839
Sterimol/B4: 7.45502	Sterimol/L: 15.5322

Surface and Volume Properties
Accessible surface: 530.904	Positive charged surface: 369.766	Negative charged surface: 161.138	Volume: 272.125
Hydrophobic surface: 327.917	Hydrophilic surface: 202.987

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

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Parent related molecule:

MMs02497636
NCID-ZINC05785134