MMsINC Database Search


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MMsINC code: MMs02361358

Type: Neutral
Formula: C₁₆H₂₀N+

SMILES:

[NH3+]C(C(Cc1ccccc1)c1ccccc1)C

InChI:

InChI=1/C16H19N/c1-13(17)16(15-10-6-3-7-11-15)12-14-8-4-2-5-9-14/h2-11,13,16H,12,17H2,1H3/p+1/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2983 kcal/mol

Physical Properties
Molecular Weight: 226.343 g/mol	logS: -3.11802	SlogP: 2.64327	Reactive groups: 0

Topological Properties
Globularity: 0.214148	Sterimol/B1: 2.0051	Sterimol/B2: 3.29911	Sterimol/B3: 3.93344
Sterimol/B4: 8.9263	Sterimol/L: 12.3053

Surface and Volume Properties
Accessible surface: 470.117	Positive charged surface: 316.782	Negative charged surface: 153.335	Volume: 259.25
Hydrophobic surface: 400.597	Hydrophilic surface: 69.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02361359
NCID-ZINC01748047