MMsINC Database Search


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MMsINC code: MMs02613576

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1-c1cccnc1)NC(C)c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H19N5/c1-16(17-8-3-2-4-9-17)25-21-14-20(19-11-5-6-13-24-19)26-22(27-21)18-10-7-12-23-15-18/h2-16H,1H3,(H,25,26,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1931 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -5.02393	SlogP: 4.8692	Reactive groups: 0

Topological Properties
Globularity: 0.0448249	Sterimol/B1: 2.12273	Sterimol/B2: 5.22299	Sterimol/B3: 6.53608
Sterimol/B4: 7.83607	Sterimol/L: 16.4538

Surface and Volume Properties
Accessible surface: 641.839	Positive charged surface: 404.901	Negative charged surface: 231.603	Volume: 352.5
Hydrophobic surface: 545.102	Hydrophilic surface: 96.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.