MMsINC Database Search


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MMsINC code: MMs01535752

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH3+]C(CCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C16H19N/c17-16(15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16H,7,10,13,17H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2204 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.57177	SlogP: 3.08797	Reactive groups: 0

Topological Properties
Globularity: 0.0732332	Sterimol/B1: 3.49871	Sterimol/B2: 3.58585	Sterimol/B3: 3.60926
Sterimol/B4: 3.8906	Sterimol/L: 16.6762

Surface and Volume Properties
Accessible surface: 505.405	Positive charged surface: 329.907	Negative charged surface: 175.498	Volume: 258.125
Hydrophobic surface: 448.088	Hydrophilic surface: 57.317

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

MMs01535753
ENAMINE-ZINC04218744