MMsINC Database Search


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MMsINC code: MMs01701147

Type: Neutral
Formula: C₁₆H₁₉N₂+

SMILES:

[NH+](=C(\Nc1cc(C)c(cc1)C)/c1ccccc1)/C

InChI:

InChI=1/C16H18N2/c1-12-9-10-15(11-13(12)2)18-16(17-3)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9876 kcal/mol

Physical Properties
Molecular Weight: 239.342 g/mol	logS: -4.37309	SlogP: 1.87254	Reactive groups: 0

Topological Properties
Globularity: 0.113012	Sterimol/B1: 2.50202	Sterimol/B2: 4.05748	Sterimol/B3: 4.60358
Sterimol/B4: 6.78736	Sterimol/L: 12.0391

Surface and Volume Properties
Accessible surface: 503.352	Positive charged surface: 345.091	Negative charged surface: 158.262	Volume: 264.375
Hydrophobic surface: 444.821	Hydrophilic surface: 58.531

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

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

MMs01701148
ENAMINE-ZINC06831358