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MMsINC code: MMs03793263

Type: Ionized
Formula: C₁₅H₂₅N₂O₂+

SMILES:

O(CC(O)C([NH3+])CC1CCCCC1)c1ccncc1

InChI:

InChI=1/C15H24N2O2/c16-14(10-12-4-2-1-3-5-12)15(18)11-19-13-6-8-17-9-7-13/h6-9,12,14-15,18H,1-5,10-11,16H2/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4876 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -2.64459	SlogP: 1.4022	Reactive groups: 0

Topological Properties
Globularity: 0.0462832	Sterimol/B1: 2.55721	Sterimol/B2: 3.02459	Sterimol/B3: 3.76362
Sterimol/B4: 5.21544	Sterimol/L: 17.4402

Surface and Volume Properties
Accessible surface: 540.747	Positive charged surface: 442.069	Negative charged surface: 98.6783	Volume: 281
Hydrophobic surface: 434.652	Hydrophilic surface: 106.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs03793262
PUBCHEM-ZINC06554278