MMsINC Database Search


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MMsINC code: MMs01739167

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)Cc1ccccc1)Cc1ncccc1

InChI:

InChI=1/C18H17N2/c1-2-6-16(7-3-1)14-17-9-12-20(13-10-17)15-18-8-4-5-11-19-18/h1-13H,14-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6349 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -2.77542	SlogP: 3.27457	Reactive groups: 0

Topological Properties
Globularity: 0.0751093	Sterimol/B1: 3.13139	Sterimol/B2: 3.41256	Sterimol/B3: 4.35766
Sterimol/B4: 4.70026	Sterimol/L: 16.2524

Surface and Volume Properties
Accessible surface: 519.68	Positive charged surface: 351.831	Negative charged surface: 167.85	Volume: 280.125
Hydrophobic surface: 483.246	Hydrophilic surface: 36.434

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.