MMsINC Database Search


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MMsINC code: MMs00242248

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[nH+]1c2n(c(NCc3ccccc3)c1-c1ccc(N)cc1)C(=CC=C2)C

InChI:

InChI=1/C21H20N4/c1-15-6-5-9-19-24-20(17-10-12-18(22)13-11-17)21(25(15)19)23-14-16-7-3-2-4-8-16/h2-13,23H,14,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5345 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -4.88917	SlogP: 4.3175	Reactive groups: 0

Topological Properties
Globularity: 0.132863	Sterimol/B1: 3.63869	Sterimol/B2: 3.65544	Sterimol/B3: 6.74103
Sterimol/B4: 7.74165	Sterimol/L: 14.5608

Surface and Volume Properties
Accessible surface: 610.964	Positive charged surface: 395.687	Negative charged surface: 215.277	Volume: 338.125
Hydrophobic surface: 496.734	Hydrophilic surface: 114.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

MMs00242249
ASINEX-ZINC01347565