MMsINC Database Search


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MMsINC code: MMs00082119

Type: Neutral
Formula: C₁₉H₂₁N₄+

SMILES:

[NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C19H20N4/c1-22-11-13-23(14-12-22)19-16-9-5-6-10-17(16)20-18(21-19)15-7-3-2-4-8-15/h2-10H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9083 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.08109	SlogP: 1.6315	Reactive groups: 0

Topological Properties
Globularity: 0.0457703	Sterimol/B1: 2.96463	Sterimol/B2: 3.6788	Sterimol/B3: 3.89607
Sterimol/B4: 8.8529	Sterimol/L: 15.7242

Surface and Volume Properties
Accessible surface: 560.153	Positive charged surface: 395.513	Negative charged surface: 155.679	Volume: 314
Hydrophobic surface: 477.453	Hydrophilic surface: 82.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

MMs00082120
ASINEX-ZINC00143909