MMsINC Database Search


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MMsINC code: MMs00690373

Type: Neutral
Formula: C₁₉H₂₀N+

SMILES:

[n+]1(ccc2c(cccc2)c1Cc1ccccc1)CCC

InChI:

InChI=1/C19H20N/c1-2-13-20-14-12-17-10-6-7-11-18(17)19(20)15-16-8-4-3-5-9-16/h3-12,14H,2,13,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.514 kcal/mol

Physical Properties
Molecular Weight: 262.376 g/mol	logS: -4.35907	SlogP: 4.39447	Reactive groups: 0

Topological Properties
Globularity: 0.169723	Sterimol/B1: 2.82505	Sterimol/B2: 3.28129	Sterimol/B3: 4.18348
Sterimol/B4: 8.22639	Sterimol/L: 12.9953

Surface and Volume Properties
Accessible surface: 497.509	Positive charged surface: 305.873	Negative charged surface: 183.642	Volume: 284.125
Hydrophobic surface: 455.351	Hydrophilic surface: 42.158

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.