MMsINC Database Search


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MMsINC code: MMs02432463

Type: Neutral
Formula: C₁₉H₁₆N+

SMILES:

[n+]1(c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)C

InChI:

InChI=1/C19H16N/c1-13-15-8-5-6-10-17(15)20(2)18-12-11-14-7-3-4-9-16(14)19(13)18/h3-12H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.532 kcal/mol

Physical Properties
Molecular Weight: 258.344 g/mol	logS: -6.04152	SlogP: 4.63832	Reactive groups: 0

Topological Properties
Globularity: 0.030738	Sterimol/B1: 2.19248	Sterimol/B2: 2.55213	Sterimol/B3: 3.37636
Sterimol/B4: 7.56007	Sterimol/L: 14.2886

Surface and Volume Properties
Accessible surface: 469.656	Positive charged surface: 273.389	Negative charged surface: 177.804	Volume: 267
Hydrophobic surface: 438.082	Hydrophilic surface: 31.574

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.