MMsINC Database Search


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MMsINC code: MMs01899638

Type: Neutral
Formula: C₁₈H₂₀N₅+

SMILES:

[NH+](=C(/Nc1nc(c2cc(ccc2n1)C)C)\N)/Cc1ccccc1

InChI:

InChI=1/C18H19N5/c1-12-8-9-16-15(10-12)13(2)21-18(22-16)23-17(19)20-11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H3,19,20,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-58.3007 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -5.51105	SlogP: 1.52044	Reactive groups: 0

Topological Properties
Globularity: 0.0652171	Sterimol/B1: 3.17739	Sterimol/B2: 3.62868	Sterimol/B3: 3.66182
Sterimol/B4: 8.78009	Sterimol/L: 12.4838

Surface and Volume Properties
Accessible surface: 564.916	Positive charged surface: 378.28	Negative charged surface: 181.758	Volume: 312.375
Hydrophobic surface: 433.461	Hydrophilic surface: 131.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01899639
IBS-ZINC04834383