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MMsINC code: MMs02036126

Type: Ionized
Formula: C₁₅H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH+](CC)CC)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H24N2O3/c1-4-17(5-2)10-14(19)11-20-15-8-6-13(7-9-15)16-12(3)18/h6-9,14,19H,4-5,10-11H2,1-3H3,(H,16,18)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9686 kcal/mol

Physical Properties
Molecular Weight: 281.376 g/mol	logS: -1.97009	SlogP: 0.3094	Reactive groups: 0

Topological Properties
Globularity: 0.0427412	Sterimol/B1: 2.38834	Sterimol/B2: 2.61308	Sterimol/B3: 4.64724
Sterimol/B4: 5.38694	Sterimol/L: 19.0809

Surface and Volume Properties
Accessible surface: 577.165	Positive charged surface: 411.428	Negative charged surface: 165.738	Volume: 296.5
Hydrophobic surface: 431.963	Hydrophilic surface: 145.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02036125
IFLAB-ZINC04280271