MMsINC Database Search


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MMsINC code: MMs00354915

Type: Neutral
Formula: C₂₁H₁₉N₄+

SMILES:

[nH+]1c2c([nH]c1C\C(=N\Nc1ccccc1)\c1ccccc1)cccc2

InChI:

InChI=1/C21H18N4/c1-3-9-16(10-4-1)20(25-24-17-11-5-2-6-12-17)15-21-22-18-13-7-8-14-19(18)23-21/h1-14,24H,15H2,(H,22,23)/p+1/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9226 kcal/mol

Physical Properties
Molecular Weight: 327.411 g/mol	logS: -5.36221	SlogP: 4.04087	Reactive groups: 0

Topological Properties
Globularity: 0.158821	Sterimol/B1: 2.67967	Sterimol/B2: 5.19463	Sterimol/B3: 5.84976
Sterimol/B4: 6.76101	Sterimol/L: 13.8885

Surface and Volume Properties
Accessible surface: 598.866	Positive charged surface: 358.806	Negative charged surface: 240.06	Volume: 333.875
Hydrophobic surface: 538.457	Hydrophilic surface: 60.409

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

MMs00354916
ASINEX-ZINC04597019