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MMsINC code: MMs03102430

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

Oc1ccccc1C(=O)NCC[NH+](CC)CC

InChI:

InChI=1/C13H20N2O2/c1-3-15(4-2)10-9-14-13(17)11-7-5-6-8-12(11)16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4437 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.69698	SlogP: 0.0467	Reactive groups: 0

Topological Properties
Globularity: 0.0395073	Sterimol/B1: 2.414	Sterimol/B2: 2.53225	Sterimol/B3: 3.77675
Sterimol/B4: 6.16177	Sterimol/L: 15.3978

Surface and Volume Properties
Accessible surface: 492	Positive charged surface: 346.83	Negative charged surface: 145.17	Volume: 252
Hydrophobic surface: 366.062	Hydrophilic surface: 125.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03102429
PUBCHEM-ZINC04217432