MMsINC Database Search


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MMsINC code: MMs02610553

Type: Neutral
Formula: C₂₃H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)N1CCc2c(C1)cccc2)-c1ncccc1

InChI:

InChI=1/C23H19N5/c1-2-6-19-16-28(14-10-17(19)5-1)22-15-21(20-7-3-4-11-25-20)26-23(27-22)18-8-12-24-13-9-18/h1-9,11-13,15H,10,14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.547 kcal/mol

Physical Properties
Molecular Weight: 365.44 g/mol	logS: -5.01154	SlogP: 4.42967	Reactive groups: 0

Topological Properties
Globularity: 0.0307194	Sterimol/B1: 2.87521	Sterimol/B2: 3.78481	Sterimol/B3: 6.32515
Sterimol/B4: 8.03951	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 641.976	Positive charged surface: 419.28	Negative charged surface: 217.847	Volume: 360.625
Hydrophobic surface: 573.152	Hydrophilic surface: 68.824

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.