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MMsINC code: MMs02826113

Type: Ionized
Formula: C₁₃H₂₃N₂O+

SMILES:

OC(C[NH+](CCCC)C)c1ccc(N)cc1

InChI:

InChI=1/C13H22N2O/c1-3-4-9-15(2)10-13(16)11-5-7-12(14)8-6-11/h5-8,13,16H,3-4,9-10,14H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4632 kcal/mol

Physical Properties
Molecular Weight: 223.34 g/mol	logS: -1.79448	SlogP: 0.7125	Reactive groups: 0

Topological Properties
Globularity: 0.0620112	Sterimol/B1: 2.60694	Sterimol/B2: 2.87979	Sterimol/B3: 3.94381
Sterimol/B4: 5.70203	Sterimol/L: 16.2668

Surface and Volume Properties
Accessible surface: 504.271	Positive charged surface: 393.78	Negative charged surface: 110.491	Volume: 250
Hydrophobic surface: 356.403	Hydrophilic surface: 147.868

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02826112
PUBCHEM-ZINC01851895