MMsINC Database Search


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MMsINC code: MMs02384235

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

[o+]1c2cc(NC)ccc2cc2c1cc(NC)cc2

InChI:

InChI=1/C15H15N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,16-17H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6341 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -4.54406	SlogP: 3.9505	Reactive groups: 0

Topological Properties
Globularity: 0.00592228	Sterimol/B1: 2.37493	Sterimol/B2: 2.37537	Sterimol/B3: 3.14004
Sterimol/B4: 4.95329	Sterimol/L: 16.4718

Surface and Volume Properties
Accessible surface: 474.796	Positive charged surface: 340.311	Negative charged surface: 123.415	Volume: 241.125
Hydrophobic surface: 406.92	Hydrophilic surface: 67.876

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