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MMsINC code: MMs02669868

Type: Ionized
Formula: C₁₆H₂₀N₃O₂+

SMILES:

O(C(=O)c1c2nc[nH]c2ccc1)C1CC2[NH+](C(C1)CC2)C

InChI:

InChI=1/C16H19N3O2/c1-19-10-5-6-11(19)8-12(7-10)21-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-4,9-12H,5-8H2,1H3,(H,17,18)/p+1/t10-,11+,12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7743 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -3.16457	SlogP: 0.9278	Reactive groups: 0

Topological Properties
Globularity: 0.0606019	Sterimol/B1: 3.03472	Sterimol/B2: 3.75111	Sterimol/B3: 4.33016
Sterimol/B4: 5.53644	Sterimol/L: 15.5489

Surface and Volume Properties
Accessible surface: 516.956	Positive charged surface: 396.369	Negative charged surface: 120.587	Volume: 281.125
Hydrophobic surface: 408.471	Hydrophilic surface: 108.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02669867
PUBCHEM-ZINC00385646