MMsINC Database Search


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MMsINC code: MMs02613549

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4358 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.72699	SlogP: 4.25517	Reactive groups: 0

Topological Properties
Globularity: 0.0327109	Sterimol/B1: 3.61722	Sterimol/B2: 3.61759	Sterimol/B3: 6.06191
Sterimol/B4: 8.02749	Sterimol/L: 18.2863

Surface and Volume Properties
Accessible surface: 673.706	Positive charged surface: 433.22	Negative charged surface: 240.486	Volume: 356.5
Hydrophobic surface: 579.908	Hydrophilic surface: 93.798

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.