MMsINC Database Search


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MMsINC code: MMs03946136

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O(C)c1ccc(cc1)Cc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H14N2O/c1-18-12-8-6-11(7-9-12)10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0782 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -3.46532	SlogP: 2.58137	Reactive groups: 0

Topological Properties
Globularity: 0.121431	Sterimol/B1: 2.5744	Sterimol/B2: 2.63627	Sterimol/B3: 5.06191
Sterimol/B4: 5.519	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 481.836	Positive charged surface: 333.691	Negative charged surface: 148.145	Volume: 242.875
Hydrophobic surface: 411.017	Hydrophilic surface: 70.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.