MMsINC Database Search


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MMsINC code: MMs00083477

Type: Neutral
Formula: C₁₆H₁₇N₂+

SMILES:

[nH+]1c2c(n(C(C)c3ccccc3)c1C)cccc2

InChI:

InChI=1/C16H16N2/c1-12(14-8-4-3-5-9-14)18-13(2)17-15-10-6-7-11-16(15)18/h3-12H,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2443 kcal/mol

Physical Properties
Molecular Weight: 237.326 g/mol	logS: -3.7616	SlogP: 3.46862	Reactive groups: 0

Topological Properties
Globularity: 0.242404	Sterimol/B1: 2.34659	Sterimol/B2: 3.99466	Sterimol/B3: 4.46019
Sterimol/B4: 7.19546	Sterimol/L: 13.2616

Surface and Volume Properties
Accessible surface: 472.312	Positive charged surface: 292.293	Negative charged surface: 180.019	Volume: 254.5
Hydrophobic surface: 413.759	Hydrophilic surface: 58.553

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

MMs00083478
ASINEX-ZINC00167650