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MMsINC code: MMs02943980

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=C(NCc1ccccc1)C[NH+]1CCCC1

InChI:

InChI=1/C13H18N2O/c16-13(11-15-8-4-5-9-15)14-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3342 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.95689	SlogP: 0.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0725603	Sterimol/B1: 2.45285	Sterimol/B2: 3.53562	Sterimol/B3: 4.20591
Sterimol/B4: 4.62608	Sterimol/L: 15.2272

Surface and Volume Properties
Accessible surface: 482.907	Positive charged surface: 351.074	Negative charged surface: 131.833	Volume: 237.625
Hydrophobic surface: 406.805	Hydrophilic surface: 76.102

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:

MMs02943979
PUBCHEM-ZINC02860884