MMsINC Database Search


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MMsINC code: MMs02759642

Type: Neutral
Formula: C₁₅H₂₂N+

SMILES:

[N+]1(Cc2c(C1)cccc2)(C)C1CCCCC1

InChI:

InChI=1/C15H22N/c1-16(15-9-3-2-4-10-15)11-13-7-5-6-8-14(13)12-16/h5-8,15H,2-4,9-12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1413 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.71949	SlogP: 4.0123	Reactive groups: 0

Topological Properties
Globularity: 0.249733	Sterimol/B1: 2.20841	Sterimol/B2: 3.65434	Sterimol/B3: 4.08907
Sterimol/B4: 7.23451	Sterimol/L: 11.749

Surface and Volume Properties
Accessible surface: 430.76	Positive charged surface: 332.5	Negative charged surface: 98.2598	Volume: 237.75
Hydrophobic surface: 403.708	Hydrophilic surface: 27.052

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.