MMsINC Database Search


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MMsINC code: MMs02342658

Type: Neutral
Formula: C₂₃H₁₆N₄

SMILES:

n1c2nc3cc(ccc3nc2nc(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C23H16N4/c1-15-12-13-18-19(14-15)25-23-22(24-18)26-20(16-8-4-2-5-9-16)21(27-23)17-10-6-3-7-11-17/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.903 kcal/mol

Physical Properties
Molecular Weight: 348.409 g/mol	logS: -8.6668	SlogP: 5.21542	Reactive groups: 0

Topological Properties
Globularity: 0.0278661	Sterimol/B1: 3.06029	Sterimol/B2: 3.28599	Sterimol/B3: 4.96779
Sterimol/B4: 6.4842	Sterimol/L: 16.8834

Surface and Volume Properties
Accessible surface: 597.542	Positive charged surface: 336.938	Negative charged surface: 256.126	Volume: 341.625
Hydrophobic surface: 505.743	Hydrophilic surface: 91.799

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.