MMsINC Database Search


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MMsINC code: MMs01819274

Type: Neutral
Formula: C₁₇H₂₀N+

SMILES:

[N+](Cc1c2c(ccc1)cccc2)(CC#CC)(C)C

InChI:

InChI=1/C17H20N/c1-4-5-13-18(2,3)14-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,13-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2419 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -4.25288	SlogP: 3.70591	Reactive groups: 0

Topological Properties
Globularity: 0.12501	Sterimol/B1: 2.14914	Sterimol/B2: 4.15979	Sterimol/B3: 4.83164
Sterimol/B4: 5.68648	Sterimol/L: 14.2703

Surface and Volume Properties
Accessible surface: 484.426	Positive charged surface: 315.435	Negative charged surface: 162.52	Volume: 266.75
Hydrophobic surface: 418.63	Hydrophilic surface: 65.796

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.