MMsINC Database Search


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MMsINC code: MMs01224271

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[NH3+]CC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2115 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.01924	SlogP: 2.5417	Reactive groups: 0

Topological Properties
Globularity: 0.266153	Sterimol/B1: 2.52202	Sterimol/B2: 3.2081	Sterimol/B3: 4.788
Sterimol/B4: 6.86583	Sterimol/L: 12.028

Surface and Volume Properties
Accessible surface: 470.492	Positive charged surface: 307.239	Negative charged surface: 158.947	Volume: 255
Hydrophobic surface: 362.223	Hydrophilic surface: 108.269

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01224272
ENAMINE-ZINC00110239