MMsINC Database Search


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MMsINC code: MMs00321448

Type: Neutral
Formula: C₁₆H₁₈N₃+

SMILES:

[nH+]1c2cc(ccc2[nH]c1CCc1ccc(N)cc1)C

InChI:

InChI=1/C16H17N3/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8479 kcal/mol

Physical Properties
Molecular Weight: 252.341 g/mol	logS: -3.67121	SlogP: 2.65776	Reactive groups: 0

Topological Properties
Globularity: 0.0144068	Sterimol/B1: 2.5495	Sterimol/B2: 2.80513	Sterimol/B3: 2.98056
Sterimol/B4: 5.33223	Sterimol/L: 17.9943

Surface and Volume Properties
Accessible surface: 524.428	Positive charged surface: 358.064	Negative charged surface: 166.364	Volume: 263.75
Hydrophobic surface: 393.044	Hydrophilic surface: 131.384

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00321449
ASINEX-ZINC04243969