MMsINC Database Search


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MMsINC code: MMs02446798

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)\C=C/c1cc[n+](cc1)C

InChI:

InChI=1/C15H14N2O/c1-17-11-9-13(10-12-17)7-8-15(18)16-14-5-3-2-4-6-14/h2-12H,1H3/p+1/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0867 kcal/mol

Physical Properties
Molecular Weight: 239.298 g/mol	logS: -2.47217	SlogP: 2.5222	Reactive groups: 0

Topological Properties
Globularity: 0.0756476	Sterimol/B1: 2.24755	Sterimol/B2: 2.8289	Sterimol/B3: 3.55191
Sterimol/B4: 7.56852	Sterimol/L: 13.3168

Surface and Volume Properties
Accessible surface: 481.171	Positive charged surface: 337.604	Negative charged surface: 143.567	Volume: 245.125
Hydrophobic surface: 399.891	Hydrophilic surface: 81.28

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