MMsINC Database Search


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MMsINC code: MMs02610554

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1ccncc1)NCCc1ccccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5536 kcal/mol

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

Topological Properties
Globularity: 0.0335789	Sterimol/B1: 3.6175	Sterimol/B2: 3.61754	Sterimol/B3: 6.61917
Sterimol/B4: 7.61828	Sterimol/L: 18.1588

Surface and Volume Properties
Accessible surface: 665.654	Positive charged surface: 434.125	Negative charged surface: 225.3	Volume: 354.875
Hydrophobic surface: 571.851	Hydrophilic surface: 93.803

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.