MMsINC Database Search


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MMsINC code: MMs00051558

Type: Neutral
Formula: C₁₇H₂₂N+

SMILES:

[n+]1(ccccc1)Cc1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C17H22N/c1-12-13(2)15(4)17(16(5)14(12)3)11-18-9-7-6-8-10-18/h6-10H,11H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.249 kcal/mol

Physical Properties
Molecular Weight: 240.37 g/mol	logS: -4.13386	SlogP: 3.8309	Reactive groups: 0

Topological Properties
Globularity: 0.158458	Sterimol/B1: 2.83712	Sterimol/B2: 4.52878	Sterimol/B3: 4.7443
Sterimol/B4: 4.74913	Sterimol/L: 12.6638

Surface and Volume Properties
Accessible surface: 475.553	Positive charged surface: 301.112	Negative charged surface: 174.441	Volume: 268.5
Hydrophobic surface: 443.665	Hydrophilic surface: 31.888

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.