MMsINC Database Search


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MMsINC code: MMs00364837

Type: Neutral
Formula: C₁₈H₁₈N₃+

SMILES:

[NH+](C(C#N)c1c2c([nH]c1)cccc2)(Cc1ccccc1)C

InChI:

InChI=1/C18H17N3/c1-21(13-14-7-3-2-4-8-14)18(11-19)16-12-20-17-10-6-5-9-15(16)17/h2-10,12,18,20H,13H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1448 kcal/mol

Physical Properties
Molecular Weight: 276.363 g/mol	logS: -3.66711	SlogP: 2.80938	Reactive groups: 0

Topological Properties
Globularity: 0.181788	Sterimol/B1: 3.15633	Sterimol/B2: 3.95286	Sterimol/B3: 4.51557
Sterimol/B4: 6.84694	Sterimol/L: 14.398

Surface and Volume Properties
Accessible surface: 533.81	Positive charged surface: 313.361	Negative charged surface: 217.472	Volume: 290.375
Hydrophobic surface: 411.568	Hydrophilic surface: 122.242

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00364838
ASINEX-ZINC04718975