MMsINC Database Search


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MMsINC code: MMs01493222

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O=C1NC(Nc2c1cccc2)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c28-23-18-13-7-8-14-20(18)24-22(25-23)19-15-27(17-11-5-2-6-12-17)26-21(19)16-9-3-1-4-10-16/h1-15,22,24H,(H,25,28)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4996 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -5.67403	SlogP: 4.4889	Reactive groups: 0

Topological Properties
Globularity: 0.162654	Sterimol/B1: 4.14972	Sterimol/B2: 4.28298	Sterimol/B3: 5
Sterimol/B4: 8.44225	Sterimol/L: 15.1528

Surface and Volume Properties
Accessible surface: 615.57	Positive charged surface: 322.642	Negative charged surface: 292.927	Volume: 355.375
Hydrophobic surface: 513.421	Hydrophilic surface: 102.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.