MMsINC Database Search


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MMsINC code: MMs03480167

Type: Neutral
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O(C(=O)NC)c1c2[N+](CCCc2ccc1)(C)C

InChI:

InChI=1/C13H18N2O2/c1-14-13(16)17-11-8-4-6-10-7-5-9-15(2,3)12(10)11/h4,6,8H,5,7,9H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8222 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.75493	SlogP: 1.91787	Reactive groups: 0

Topological Properties
Globularity: 0.149099	Sterimol/B1: 2.52779	Sterimol/B2: 4.13863	Sterimol/B3: 4.50835
Sterimol/B4: 5.853	Sterimol/L: 12.4191

Surface and Volume Properties
Accessible surface: 435.583	Positive charged surface: 348.386	Negative charged surface: 87.197	Volume: 235.875
Hydrophobic surface: 355.295	Hydrophilic surface: 80.288

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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Ions/Tautomers related molecules: no related molecules available.