MMsINC Database Search


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MMsINC code: MMs00880673

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH+]1(Cc2c(C1)cccc2)C(C)c1ccccc1

InChI:

InChI=1/C16H17N/c1-13(14-7-3-2-4-8-14)17-11-15-9-5-6-10-16(15)12-17/h2-10,13H,11-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5435 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -3.44945	SlogP: 2.9746	Reactive groups: 0

Topological Properties
Globularity: 0.100599	Sterimol/B1: 2.15873	Sterimol/B2: 3.6663	Sterimol/B3: 3.9133
Sterimol/B4: 7.03345	Sterimol/L: 14.0958

Surface and Volume Properties
Accessible surface: 469.033	Positive charged surface: 296.216	Negative charged surface: 172.818	Volume: 248.75
Hydrophobic surface: 438.633	Hydrophilic surface: 30.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00880674
CHEMDIV-ZINC02486725