MMsINC Database Search


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MMsINC code: MMs02610626

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ncccc1)NCCc1ccccc1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8732 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.75819	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0327488	Sterimol/B1: 3.6172	Sterimol/B2: 3.6179	Sterimol/B3: 6.07252
Sterimol/B4: 8.01915	Sterimol/L: 18.2833

Surface and Volume Properties
Accessible surface: 667.359	Positive charged surface: 431.697	Negative charged surface: 229.42	Volume: 355.5
Hydrophobic surface: 572.594	Hydrophilic surface: 94.765

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.