MMsINC Database Search


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MMsINC code: MMs02650114

Type: Neutral
Formula: C₁₉H₁₅N₂+

SMILES:

[n+]1(cc(ccc1)\C=C\1/c2c(-c3ncccc/13)cccc2)C

InChI:

InChI=1/C19H15N2/c1-21-11-5-6-14(13-21)12-18-15-7-2-3-8-16(15)19-17(18)9-4-10-20-19/h2-13H,1H3/q+1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.898 kcal/mol

Physical Properties
Molecular Weight: 271.343 g/mol	logS: -3.51267	SlogP: 3.65189	Reactive groups: 0

Topological Properties
Globularity: 0.0871702	Sterimol/B1: 2.38282	Sterimol/B2: 4.83257	Sterimol/B3: 5.16332
Sterimol/B4: 5.27222	Sterimol/L: 14.1913

Surface and Volume Properties
Accessible surface: 499.227	Positive charged surface: 336.119	Negative charged surface: 158.118	Volume: 278.625
Hydrophobic surface: 432.568	Hydrophilic surface: 66.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.