MMsINC Database Search


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MMsINC code: MMs00250098

Type: Neutral
Formula: C₁₉H₁₉N₄+

SMILES:

[nH+]1c2c(n3c1N=C(C=C3NCc1ccc(cc1)C)C)cccc2

InChI:

InChI=1/C19H18N4/c1-13-7-9-15(10-8-13)12-20-18-11-14(2)21-19-22-16-5-3-4-6-17(16)23(18)19/h3-11,20H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.7008 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -5.52387	SlogP: 3.72442	Reactive groups: 0

Topological Properties
Globularity: 0.0475302	Sterimol/B1: 3.29824	Sterimol/B2: 3.54313	Sterimol/B3: 6.06765
Sterimol/B4: 6.44621	Sterimol/L: 14.8958

Surface and Volume Properties
Accessible surface: 563.903	Positive charged surface: 364.93	Negative charged surface: 198.973	Volume: 309.625
Hydrophobic surface: 468.876	Hydrophilic surface: 95.027

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

MMs00250099
ASINEX-ZINC01368967