MMsINC Database Search


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MMsINC code: MMs00180274

Type: Neutral
Formula: C₁₇H₁₈N₃+

SMILES:

[nH+]1cc(n(C)c1NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C17H17N3/c1-20-16(15-10-6-3-7-11-15)13-19-17(20)18-12-14-8-4-2-5-9-14/h2-11,13H,12H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7073 kcal/mol

Physical Properties
Molecular Weight: 264.352 g/mol	logS: -4.42	SlogP: 3.7439	Reactive groups: 0

Topological Properties
Globularity: 0.0618522	Sterimol/B1: 2.41887	Sterimol/B2: 2.84544	Sterimol/B3: 4.49381
Sterimol/B4: 5.47769	Sterimol/L: 17.3604

Surface and Volume Properties
Accessible surface: 534.08	Positive charged surface: 364.554	Negative charged surface: 169.525	Volume: 278.125
Hydrophobic surface: 453.641	Hydrophilic surface: 80.439

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

MMs00180275
ASINEX-ZINC00819073