MMsINC Database Search


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MMsINC code: MMs02699414

Type: Neutral
Formula: C₂₂H₁₆N₄

SMILES:

n1c2nc3c(nc2n(c1-c1ccc(cc1)C)-c1ccccc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.937 kcal/mol

Physical Properties
Molecular Weight: 336.398 g/mol	logS: -8.45535	SlogP: 4.94412	Reactive groups: 0

Topological Properties
Globularity: 0.0373898	Sterimol/B1: 3.17253	Sterimol/B2: 3.39295	Sterimol/B3: 3.82949
Sterimol/B4: 7.94207	Sterimol/L: 16.9439

Surface and Volume Properties
Accessible surface: 589.095	Positive charged surface: 336.305	Negative charged surface: 252.79	Volume: 331.5
Hydrophobic surface: 525.703	Hydrophilic surface: 63.392

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.