MMsINC Database Search


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MMsINC code: MMs03321638

Type: Neutral
Formula: C₂₀H₁₇N₂+

SMILES:

[n+]1(cc(ccc1)-c1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H17N2/c1-2-7-16(8-3-1)14-22-12-6-9-17(15-22)19-13-21-20-11-5-4-10-18(19)20/h1-13,15,21H,14H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.717 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -4.48054	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.169671	Sterimol/B1: 2.52372	Sterimol/B2: 3.91735	Sterimol/B3: 4.75015
Sterimol/B4: 7.07049	Sterimol/L: 14.6873

Surface and Volume Properties
Accessible surface: 544.657	Positive charged surface: 322.794	Negative charged surface: 216.736	Volume: 296.5
Hydrophobic surface: 468.754	Hydrophilic surface: 75.903

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.