MMsINC Database Search


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MMsINC code: MMs03004983

Type: Neutral
Formula: C₁₈H₂₂N+

SMILES:

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

InChI:

InChI=1/C18H22N/c1-4-14-19(5-2,6-3)15-17-12-9-11-16-10-7-8-13-18(16)17/h1,7-13H,5-6,14-15H2,2-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.236 kcal/mol

Physical Properties
Molecular Weight: 252.381 g/mol	logS: -4.5769	SlogP: 4.09601	Reactive groups: 0

Topological Properties
Globularity: 0.131032	Sterimol/B1: 2.07425	Sterimol/B2: 2.76728	Sterimol/B3: 4.00288
Sterimol/B4: 7.51274	Sterimol/L: 13.6575

Surface and Volume Properties
Accessible surface: 471.575	Positive charged surface: 273.534	Negative charged surface: 190.56	Volume: 276.875
Hydrophobic surface: 406.591	Hydrophilic surface: 64.984

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.