MMsINC Database Search


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MMsINC code: MMs02909663

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[n+]12cc(n(c1cccc2)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C20H17N2/c1-16-10-12-18(13-11-16)22-19(17-7-3-2-4-8-17)15-21-14-6-5-9-20(21)22/h2-15H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.852 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -6.16987	SlogP: 4.19142	Reactive groups: 0

Topological Properties
Globularity: 0.0657458	Sterimol/B1: 2.52479	Sterimol/B2: 3.36089	Sterimol/B3: 3.42763
Sterimol/B4: 9.71286	Sterimol/L: 13.7071

Surface and Volume Properties
Accessible surface: 527.957	Positive charged surface: 332.317	Negative charged surface: 195.64	Volume: 295
Hydrophobic surface: 482.679	Hydrophilic surface: 45.278

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.