MMsINC Database Search


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MMsINC code: MMs02361803

Type: Neutral
Formula: C₁₅H₁₅N₂O+

SMILES:

O=C(Nc1ccccc1)\C=C\c1ccc[n+](c1)C

InChI:

InChI=1/C15H14N2O/c1-17-11-5-6-13(12-17)9-10-15(18)16-14-7-3-2-4-8-14/h2-12H,1H3/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.354 kcal/mol

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

Topological Properties
Globularity: 0.0109843	Sterimol/B1: 2.36189	Sterimol/B2: 2.58282	Sterimol/B3: 2.91952
Sterimol/B4: 5.67403	Sterimol/L: 16.9862

Surface and Volume Properties
Accessible surface: 495.283	Positive charged surface: 330.437	Negative charged surface: 164.846	Volume: 248.5
Hydrophobic surface: 391.778	Hydrophilic surface: 103.505

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.