MMsINC Database Search


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MMsINC code: MMs02610650

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NCCc1ccccc1)-c1cccnc1

InChI:

InChI=1/C22H19N5/c1-2-6-17(7-3-1)10-13-25-21-14-20(18-8-4-11-23-15-18)26-22(27-21)19-9-5-12-24-16-19/h1-9,11-12,14-16H,10,13H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0009 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.78939	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0336445	Sterimol/B1: 3.61726	Sterimol/B2: 3.61751	Sterimol/B3: 6.22236
Sterimol/B4: 7.89469	Sterimol/L: 18.2505

Surface and Volume Properties
Accessible surface: 657.931	Positive charged surface: 428.666	Negative charged surface: 216.794	Volume: 354.625
Hydrophobic surface: 563.778	Hydrophilic surface: 94.153

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.