MMsINC Database Search


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MMsINC code: MMs02670670

Type: Neutral
Formula: C₁₆H₁₉N₂O₃+

SMILES:

O(Cc1[n+](cccc1)C)c1ccc(OC(=O)N(C)C)cc1

InChI:

InChI=1/C16H19N2O3/c1-17(2)16(19)21-15-9-7-14(8-10-15)20-12-13-6-4-5-11-18(13)3/h4-11H,12H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6314 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -2.04895	SlogP: 2.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0291356	Sterimol/B1: 2.04197	Sterimol/B2: 2.90395	Sterimol/B3: 3.7361
Sterimol/B4: 6.72798	Sterimol/L: 17.8982

Surface and Volume Properties
Accessible surface: 561.551	Positive charged surface: 427.794	Negative charged surface: 133.758	Volume: 284.625
Hydrophobic surface: 483.436	Hydrophilic surface: 78.115

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

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Ions/Tautomers related molecules: no related molecules available.