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MMsINC code: MMs01672294

Type: Neutral
Formula: C₁₆H₂₆N₃O₃+

SMILES:

O1CCN(CC1)c1ccc(NC(=O)C([NH2+]CCCO)C)cc1

InChI:

InChI=1/C16H25N3O3/c1-13(17-7-2-10-20)16(21)18-14-3-5-15(6-4-14)19-8-11-22-12-9-19/h3-6,13,17,20H,2,7-12H2,1H3,(H,18,21)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5079 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -1.87485	SlogP: -0.204	Reactive groups: 0

Topological Properties
Globularity: 0.0245416	Sterimol/B1: 2.27241	Sterimol/B2: 2.5182	Sterimol/B3: 4.04637
Sterimol/B4: 6.49813	Sterimol/L: 20.0311

Surface and Volume Properties
Accessible surface: 608.506	Positive charged surface: 472.426	Negative charged surface: 136.08	Volume: 314
Hydrophobic surface: 455.485	Hydrophilic surface: 153.021

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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Ions/Tautomers related molecules

MMs01672295
ENAMINE-ZINC06552497