MMsINC Database Search


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MMsINC code: MMs03744264

Type: Neutral
Formula: C₁₅H₁₅N₂O₂+

SMILES:

O(C)c1cc(ccc1OC)-c1[nH]c2[n+](c1)cccc2

InChI:

InChI=1/C15H14N2O2/c1-18-13-7-6-11(9-14(13)19-2)12-10-17-8-4-3-5-15(17)16-12/h3-10H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5859 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -4.07884	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.00695618	Sterimol/B1: 2.37322	Sterimol/B2: 2.37972	Sterimol/B3: 2.47003
Sterimol/B4: 7.25423	Sterimol/L: 15.7257

Surface and Volume Properties
Accessible surface: 501.325	Positive charged surface: 381.645	Negative charged surface: 119.68	Volume: 250.875
Hydrophobic surface: 408.923	Hydrophilic surface: 92.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.