MMsINC Database Search


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MMsINC code: MMs03470564

Type: Neutral
Formula: C₂₃H₁₉N₅

SMILES:

n1c(N)c2cc(NC3c4c(C=Cc5c3cccc5)cccc4)ccc2nc1N

InChI:

InChI=1/C23H19N5/c24-22-19-13-16(11-12-20(19)27-23(25)28-22)26-21-17-7-3-1-5-14(17)9-10-15-6-2-4-8-18(15)21/h1-13,21,26H,(H4,24,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8868 kcal/mol

Physical Properties
Molecular Weight: 365.44 g/mol	logS: -6.42322	SlogP: 4.575	Reactive groups: 0

Topological Properties
Globularity: 0.17512	Sterimol/B1: 2.09701	Sterimol/B2: 3.59506	Sterimol/B3: 5.60083
Sterimol/B4: 8.5462	Sterimol/L: 16.5037

Surface and Volume Properties
Accessible surface: 620.702	Positive charged surface: 379.964	Negative charged surface: 235.845	Volume: 352
Hydrophobic surface: 431.369	Hydrophilic surface: 189.333

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.