MMsINC Database Search


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MMsINC code: MMs00177405

Type: Neutral
Formula: C₁₇H₁₈N₃+

SMILES:

[nH+]1c2c(n(CC=C)c1NCc1ccccc1)cccc2

InChI:

InChI=1/C17H17N3/c1-2-12-20-16-11-7-6-10-15(16)19-17(20)18-13-14-8-4-3-5-9-14/h2-11H,1,12-13H2,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.80968 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -4.33653	SlogP: 3.7863	Reactive groups: 0

Topological Properties
Globularity: 0.0761858	Sterimol/B1: 2.097	Sterimol/B2: 3.11479	Sterimol/B3: 4.13417
Sterimol/B4: 8.63441	Sterimol/L: 15.7792

Surface and Volume Properties
Accessible surface: 527.549	Positive charged surface: 329.448	Negative charged surface: 198.101	Volume: 282
Hydrophobic surface: 428.238	Hydrophilic surface: 99.311

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00177406
ASINEX-ZINC00814086