MMsINC Database Search


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MMsINC code: MMs01745031

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

n1c2nc3c(nc2n(c1-c1ccccc1)-c1ccccc1C)cccc3

InChI:

InChI=1/C22H16N4/c1-15-9-5-8-14-19(15)26-21(16-10-3-2-4-11-16)25-20-22(26)24-18-13-7-6-12-17(18)23-20/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.877 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -8.1419	SlogP: 4.94412	Reactive groups: 0

Topological Properties
Globularity: 0.0941143	Sterimol/B1: 2.16252	Sterimol/B2: 4.57833	Sterimol/B3: 6.35893
Sterimol/B4: 7.01842	Sterimol/L: 15.983

Surface and Volume Properties
Accessible surface: 576.196	Positive charged surface: 318.567	Negative charged surface: 257.629	Volume: 329.5
Hydrophobic surface: 513.846	Hydrophilic surface: 62.35

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.