MMsINC Database Search


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MMsINC code: MMs00687510

Type: Neutral
Formula: C₁₆H₁₈N+

SMILES:

[NH2+]1CC(c2c(CC1)cccc2)c1ccccc1

InChI:

InChI=1/C16H17N/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16/h1-9,16-17H,10-12H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8922 kcal/mol

Physical Properties
Molecular Weight: 224.327 g/mol	logS: -2.98879	SlogP: 1.93797	Reactive groups: 0

Topological Properties
Globularity: 0.155535	Sterimol/B1: 3.42967	Sterimol/B2: 3.96195	Sterimol/B3: 4.8004
Sterimol/B4: 5.29044	Sterimol/L: 12.309

Surface and Volume Properties
Accessible surface: 449.236	Positive charged surface: 308.709	Negative charged surface: 140.527	Volume: 246
Hydrophobic surface: 397.505	Hydrophilic surface: 51.731

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

MMs00687511
CHEMBRIDGE-ZINC01204910