MMsINC Database Search


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MMsINC code: MMs02316574

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[N+](C)(C)(C)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C16H18N/c1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11,16H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3655 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.67473	SlogP: 3.5581	Reactive groups: 0

Topological Properties
Globularity: 0.139017	Sterimol/B1: 2.17653	Sterimol/B2: 3.75113	Sterimol/B3: 4.82609
Sterimol/B4: 6.25428	Sterimol/L: 12.0211

Surface and Volume Properties
Accessible surface: 425.504	Positive charged surface: 292.157	Negative charged surface: 127.059	Volume: 241.125
Hydrophobic surface: 379.449	Hydrophilic surface: 46.055

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.