MMsINC Database Search


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MMsINC code: MMs00614294

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c([nH]c1C(CC)c1ccccc1)cccc2

InChI:

InChI=1/C16H16N2/c1-2-13(12-8-4-3-5-9-12)16-17-14-10-6-7-11-15(14)18-16/h3-11,13H,2H2,1H3,(H,17,18)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5688 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -4.13193	SlogP: 3.5239	Reactive groups: 0

Topological Properties
Globularity: 0.168127	Sterimol/B1: 2.3002	Sterimol/B2: 2.97773	Sterimol/B3: 4.27268
Sterimol/B4: 7.88804	Sterimol/L: 13.3566

Surface and Volume Properties
Accessible surface: 489.996	Positive charged surface: 311.279	Negative charged surface: 178.717	Volume: 255.875
Hydrophobic surface: 425.472	Hydrophilic surface: 64.524

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

MMs00614295
CHEMBRIDGE-ZINC00435804