MMsINC Database Search


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MMsINC code: MMs00484334

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O=C(N1CCCC1)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C13H18N2O/c14-12(10-11-6-2-1-3-7-11)13(16)15-8-4-5-9-15/h1-3,6-7,12H,4-5,8-10,14H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9277 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -1.70584	SlogP: 0.46197	Reactive groups: 0

Topological Properties
Globularity: 0.0757417	Sterimol/B1: 3.04953	Sterimol/B2: 3.19754	Sterimol/B3: 3.32008
Sterimol/B4: 5.30172	Sterimol/L: 14.2274

Surface and Volume Properties
Accessible surface: 456.544	Positive charged surface: 330.421	Negative charged surface: 126.123	Volume: 235.375
Hydrophobic surface: 373.695	Hydrophilic surface: 82.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00484333
BACHEM-ZINC02567636