MMsINC Database Search


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MMsINC code: MMs02984554

Type: Neutral
Formula: C₁₉H₁₇N₂+

SMILES:

[n+]1(ccc(cc1)\C=C\c1ccccc1)Cc1ncccc1

InChI:

InChI=1/C19H17N2/c1-2-6-17(7-3-1)9-10-18-11-14-21(15-12-18)16-19-8-4-5-13-20-19/h1-15H,16H2/q+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6458 kcal/mol

Physical Properties
Molecular Weight: 273.359 g/mol	logS: -3.53322	SlogP: 3.8542	Reactive groups: 0

Topological Properties
Globularity: 0.0680718	Sterimol/B1: 3.73683	Sterimol/B2: 3.84729	Sterimol/B3: 4.21143
Sterimol/B4: 4.35564	Sterimol/L: 17.467

Surface and Volume Properties
Accessible surface: 557.707	Positive charged surface: 347.562	Negative charged surface: 210.145	Volume: 289.125
Hydrophobic surface: 518.806	Hydrophilic surface: 38.901

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.