MMsINC Database Search


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MMsINC code: MMs02432462

Type: Neutral
Formula: C₁₉H₁₆N+

SMILES:

[n+]1(c2c(cc(cc2)C)cc2c3c(ccc12)cccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.429 kcal/mol

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

Topological Properties
Globularity: 0.00774496	Sterimol/B1: 2.51211	Sterimol/B2: 2.51337	Sterimol/B3: 3.0272
Sterimol/B4: 6.98034	Sterimol/L: 14.7918

Surface and Volume Properties
Accessible surface: 480.073	Positive charged surface: 275.456	Negative charged surface: 183.916	Volume: 271.125
Hydrophobic surface: 447.576	Hydrophilic surface: 32.497

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.