MMsINC Database Search


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MMsINC code: MMs03107772

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(C)c1cc(ccc1)-c1cc2c(ncnc2NCc2cccnc2)cc1

InChI:

InChI=1/C21H18N4O/c1-26-18-6-2-5-16(10-18)17-7-8-20-19(11-17)21(25-14-24-20)23-13-15-4-3-9-22-12-15/h2-12,14H,13H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.019 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -5.22866	SlogP: 4.5789	Reactive groups: 0

Topological Properties
Globularity: 0.0305231	Sterimol/B1: 3.48854	Sterimol/B2: 3.7483	Sterimol/B3: 4.54538
Sterimol/B4: 8.16127	Sterimol/L: 16.6249

Surface and Volume Properties
Accessible surface: 621.192	Positive charged surface: 413.792	Negative charged surface: 189.22	Volume: 334.75
Hydrophobic surface: 513.356	Hydrophilic surface: 107.836

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

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Ions/Tautomers related molecules: no related molecules available.