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MMsINC code: MMs02086931

Type: Ionized
Formula: C₁₅H₂₄N₃O₄+

SMILES:

O(CC)c1ccc(NC(=O)CC([NH2+]CCC[NH3+])C(=O)[O-])cc1

InChI:

InChI=1/C15H23N3O4/c1-2-22-12-6-4-11(5-7-12)18-14(19)10-13(15(20)21)17-9-3-8-16/h4-7,13,17H,2-3,8-10,16H2,1H3,(H,18,19)(H,20,21)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0612 kcal/mol

Physical Properties
Molecular Weight: 310.374 g/mol	logS: -1.71406	SlogP: -2.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0183682	Sterimol/B1: 2.86362	Sterimol/B2: 2.87356	Sterimol/B3: 2.97082
Sterimol/B4: 7.68709	Sterimol/L: 19.4954

Surface and Volume Properties
Accessible surface: 611.464	Positive charged surface: 439.431	Negative charged surface: 172.032	Volume: 305.625
Hydrophobic surface: 379.258	Hydrophilic surface: 232.206

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

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:

MMs02086930
IFLAB-ZINC05257845