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MMsINC code: MMs00402026

Type: Ionized
Formula: C₁₃H₂₁N₂O₂+

SMILES:

O(CC[NH+]1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C13H20N2O2/c1-16-12-4-2-3-5-13(12)17-11-10-15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1817 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -1.27492	SlogP: -0.4379	Reactive groups: 0

Topological Properties
Globularity: 0.195009	Sterimol/B1: 2.10414	Sterimol/B2: 2.118	Sterimol/B3: 5.44106
Sterimol/B4: 7.39488	Sterimol/L: 12.294

Surface and Volume Properties
Accessible surface: 447.461	Positive charged surface: 366.282	Negative charged surface: 81.1785	Volume: 248.125
Hydrophobic surface: 389.98	Hydrophilic surface: 57.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00402025
ASINEX-ZINC04907141