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MMsINC code: MMs03621452

Type: Ionized
Formula: C₁₆H₂₆N₃O₃+

SMILES:

O(C(=O)C(NC(=O)NCCC[NH+](C)C)Cc1ccccc1)C

InChI:

InChI=1/C16H25N3O3/c1-19(2)11-7-10-17-16(21)18-14(15(20)22-3)12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H2,17,18,21)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0323 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -1.91714	SlogP: -0.39553	Reactive groups: 1

Topological Properties
Globularity: 0.0938236	Sterimol/B1: 3.84438	Sterimol/B2: 4.08149	Sterimol/B3: 5.29247
Sterimol/B4: 7.80554	Sterimol/L: 15.0821

Surface and Volume Properties
Accessible surface: 632.783	Positive charged surface: 489.683	Negative charged surface: 143.1	Volume: 323.25
Hydrophobic surface: 484.788	Hydrophilic surface: 147.995

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:

MMs03621451
PUBCHEM-ZINC06226422