MMsINC Database Search


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MMsINC code: MMs02270800

Type: Neutral
Formula: C₁₄H₁₅N₂O₂+

SMILES:

O(C)c1ccc(cc1)C(=O)NC[n+]1ccccc1

InChI:

InChI=1/C14H14N2O2/c1-18-13-7-5-12(6-8-13)14(17)15-11-16-9-3-2-4-10-16/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1444 kcal/mol

Physical Properties
Molecular Weight: 243.286 g/mol	logS: -1.69271	SlogP: 1.6366	Reactive groups: 0

Topological Properties
Globularity: 0.0561899	Sterimol/B1: 1.969	Sterimol/B2: 3.62213	Sterimol/B3: 3.62318
Sterimol/B4: 6.59383	Sterimol/L: 15.2675

Surface and Volume Properties
Accessible surface: 490.124	Positive charged surface: 335.056	Negative charged surface: 155.067	Volume: 243.875
Hydrophobic surface: 405.605	Hydrophilic surface: 84.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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.