MMsINC Database Search


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MMsINC code: MMs00250074

Type: Neutral
Formula: C₁₉H₁₉N₄+

SMILES:

[nH+]1c2c(n3c1N=C(C=C3Nc1ccc(cc1)CC)C)cccc2

InChI:

InChI=1/C19H18N4/c1-3-14-8-10-15(11-9-14)21-18-12-13(2)20-19-22-16-6-4-5-7-17(16)23(18)19/h4-12,21H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1821 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -6.09505	SlogP: 4.03427	Reactive groups: 0

Topological Properties
Globularity: 0.0513639	Sterimol/B1: 2.4709	Sterimol/B2: 4.70244	Sterimol/B3: 4.76901
Sterimol/B4: 7.48496	Sterimol/L: 16.2018

Surface and Volume Properties
Accessible surface: 569.955	Positive charged surface: 370.84	Negative charged surface: 199.115	Volume: 308.25
Hydrophobic surface: 457.111	Hydrophilic surface: 112.844

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

MMs00250075
ASINEX-ZINC01368919