MMsINC Database Search


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MMsINC code: MMs02244095

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O(CC[NH+](CC)CC)c1ccc(cc1)C#N

InChI:

InChI=1/C13H18N2O/c1-3-15(4-2)9-10-16-13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1249 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -2.31411	SlogP: 0.861784	Reactive groups: 0

Topological Properties
Globularity: 0.0761059	Sterimol/B1: 2.23347	Sterimol/B2: 2.46323	Sterimol/B3: 4.51686
Sterimol/B4: 5.80347	Sterimol/L: 15.3147

Surface and Volume Properties
Accessible surface: 481.251	Positive charged surface: 328.38	Negative charged surface: 152.871	Volume: 241.625
Hydrophobic surface: 343.569	Hydrophilic surface: 137.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02244094
NCID-ZINC01588621