MMsINC Database Search


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MMsINC code: MMs01290148

Type: Neutral
Formula: C₁₆H₁₉N₄+

SMILES:

[nH+]1c2c([nH]c1C(Nc1ccccc1N)(C)C)cccc2

InChI:

InChI=1/C16H18N4/c1-16(2,20-12-8-4-3-7-11(12)17)15-18-13-9-5-6-10-14(13)19-15/h3-10,20H,17H2,1-2H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9102 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.55167	SlogP: 3.2229	Reactive groups: 0

Topological Properties
Globularity: 0.242443	Sterimol/B1: 2.14308	Sterimol/B2: 2.45705	Sterimol/B3: 5.42153
Sterimol/B4: 8.2831	Sterimol/L: 12.7237

Surface and Volume Properties
Accessible surface: 504.128	Positive charged surface: 331.813	Negative charged surface: 172.314	Volume: 276
Hydrophobic surface: 380.485	Hydrophilic surface: 123.643

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01290149
ENAMINE-ZINC03097100