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MMsINC code: MMs00484257

Type: Ionized
Formula: C₁₄H₂₂N₃O₃+

SMILES:

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

InChI:

InChI=1/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2049 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -2.15867	SlogP: 0.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0637275	Sterimol/B1: 2.72023	Sterimol/B2: 4.05201	Sterimol/B3: 4.38049
Sterimol/B4: 7.49747	Sterimol/L: 16.383

Surface and Volume Properties
Accessible surface: 577.874	Positive charged surface: 415.933	Negative charged surface: 161.941	Volume: 284.125
Hydrophobic surface: 341.815	Hydrophilic surface: 236.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00484256
BACHEM-ZINC02561188