MMsINC Database Search


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MMsINC code: MMs02368667

Type: Neutral
Formula: C₁₉H₁₈N+

SMILES:

[n+]1(ccccc1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H18N/c1-3-9-17(10-4-1)15-19-13-7-8-14-20(19)16-18-11-5-2-6-12-18/h1-14H,15-16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0608 kcal/mol

Physical Properties
Molecular Weight: 260.36 g/mol	logS: -3.72011	SlogP: 3.87957	Reactive groups: 0

Topological Properties
Globularity: 0.12252	Sterimol/B1: 2.6298	Sterimol/B2: 3.01252	Sterimol/B3: 4.35688
Sterimol/B4: 7.57806	Sterimol/L: 14.3584

Surface and Volume Properties
Accessible surface: 506.293	Positive charged surface: 301.045	Negative charged surface: 205.248	Volume: 279.875
Hydrophobic surface: 490.034	Hydrophilic surface: 16.259

Pharmacophoric Properties
Hydrogen bond donors: 0	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.