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MMsINC code: MMs00483419

Type: Ionized
Formula: C₁₅H₂₄N₃O₃+

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])C([NH3+])CCCC[NH3+]

InChI:

InChI=1/C15H23N3O3/c16-9-5-4-8-12(17)14(19)18-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,16-17H2,(H,18,19)(H,20,21)/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4515 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -1.78802	SlogP: -2.51353	Reactive groups: 0

Topological Properties
Globularity: 0.0729129	Sterimol/B1: 2.51231	Sterimol/B2: 3.57211	Sterimol/B3: 3.65109
Sterimol/B4: 8.11027	Sterimol/L: 15.9362

Surface and Volume Properties
Accessible surface: 566.992	Positive charged surface: 408.633	Negative charged surface: 158.359	Volume: 299.375
Hydrophobic surface: 331.403	Hydrophilic surface: 235.589

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

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:

MMs00483418
BACHEM-ZINC02522657