MMsINC Database Search


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MMsINC code: MMs01739180

Type: Neutral
Formula: C₂₃H₁₈N₃+

SMILES:

[nH+]1c2c(n3c1N=C(C=C3c1ccccc1)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H17N3/c1-16-11-13-17(14-12-16)20-15-22(18-7-3-2-4-8-18)26-21-10-6-5-9-19(21)24-23(26)25-20/h2-15H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5396 kcal/mol

Physical Properties
Molecular Weight: 336.418 g/mol	logS: -7.46151	SlogP: 4.60471	Reactive groups: 0

Topological Properties
Globularity: 0.0512136	Sterimol/B1: 3.52823	Sterimol/B2: 3.88278	Sterimol/B3: 6.17358
Sterimol/B4: 6.32846	Sterimol/L: 16.5106

Surface and Volume Properties
Accessible surface: 611.564	Positive charged surface: 369.51	Negative charged surface: 242.054	Volume: 340.5
Hydrophobic surface: 542.561	Hydrophilic surface: 69.003

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs01739181
IBS-ZINC00494281