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MMsINC code: MMs02904450

Type: Ionized
Formula: C₁₂H₁₉N₂O+

SMILES:

O=C(NCCCCC[NH3+])c1ccccc1

InChI:

InChI=1/C12H18N2O/c13-9-5-2-6-10-14-12(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2,(H,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7117 kcal/mol

Physical Properties
Molecular Weight: 207.297 g/mol	logS: -1.80329	SlogP: 0.8286	Reactive groups: 0

Topological Properties
Globularity: 0.0190332	Sterimol/B1: 2.44478	Sterimol/B2: 2.79557	Sterimol/B3: 3.28445
Sterimol/B4: 4.94439	Sterimol/L: 16.9265

Surface and Volume Properties
Accessible surface: 477.99	Positive charged surface: 356.057	Negative charged surface: 121.933	Volume: 227.625
Hydrophobic surface: 350.551	Hydrophilic surface: 127.439

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

MMs02904449
PUBCHEM-ZINC02583722