MMsINC Database Search


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MMsINC code: MMs03385763

Type: Neutral
Formula: C₁₃H₁₇N₂O+

SMILES:

OCCCc1[n+](c2c([nH]1)cccc2)CC=C

InChI:

InChI=1/C13H16N2O/c1-2-9-15-12-7-4-3-6-11(12)14-13(15)8-5-10-16/h2-4,6-7,16H,1,5,8-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8528 kcal/mol

Physical Properties
Molecular Weight: 217.292 g/mol	logS: -2.03651	SlogP: 1.83267	Reactive groups: 0

Topological Properties
Globularity: 0.0906773	Sterimol/B1: 2.24796	Sterimol/B2: 2.40843	Sterimol/B3: 3.74893
Sterimol/B4: 7.78472	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 457.213	Positive charged surface: 308.109	Negative charged surface: 149.104	Volume: 228.625
Hydrophobic surface: 308.897	Hydrophilic surface: 148.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.