MMsINC Database Search


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MMsINC code: MMs03085122

Type: Neutral
Formula: C₁₇H₁₅N₂O+

SMILES:

Oc1c2nc(ccc2ccc1)\C=C\c1ccc[n+](c1)C

InChI:

InChI=1/C17H14N2O/c1-19-11-3-4-13(12-19)7-9-15-10-8-14-5-2-6-16(20)17(14)18-15/h2-12H,1H3/p+1/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.113 kcal/mol

Physical Properties
Molecular Weight: 263.32 g/mol	logS: -2.62315	SlogP: 3.2945	Reactive groups: 0

Topological Properties
Globularity: 0.00379905	Sterimol/B1: 2.18194	Sterimol/B2: 2.51933	Sterimol/B3: 2.72614
Sterimol/B4: 6.46943	Sterimol/L: 16.2921

Surface and Volume Properties
Accessible surface: 517.568	Positive charged surface: 342.588	Negative charged surface: 169.389	Volume: 265.625
Hydrophobic surface: 394.822	Hydrophilic surface: 122.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.