MMsINC Database Search


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MMsINC code: MMs01559739

Type: Neutral
Formula: C₁₇H₁₉N₄+

SMILES:

[nH+]1c2c([nH]c1C\C(=N/NCC)\c1ccccc1)cccc2

InChI:

InChI=1/C17H18N4/c1-2-18-21-16(13-8-4-3-5-9-13)12-17-19-14-10-6-7-11-15(14)20-17/h3-11,18H,2,12H2,1H3,(H,19,20)/p+1/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6142 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -3.86556	SlogP: 2.53827	Reactive groups: 0

Topological Properties
Globularity: 0.10807	Sterimol/B1: 2.38842	Sterimol/B2: 3.61314	Sterimol/B3: 3.66342
Sterimol/B4: 9.31557	Sterimol/L: 14.2157

Surface and Volume Properties
Accessible surface: 539.396	Positive charged surface: 355.305	Negative charged surface: 184.091	Volume: 291.25
Hydrophobic surface: 457.409	Hydrophilic surface: 81.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs01559740
ENAMINE-ZINC04865207