MMsINC Database Search


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MMsINC code: MMs02610215

Type: Neutral
Formula: C₂₂H₁₉N₅

SMILES:

n1c(cc(nc1C)NCc1ccncc1)-c1cc(cnc1)-c1ccccc1

InChI:

InChI=1/C22H19N5/c1-16-26-21(12-22(27-16)25-13-17-7-9-23-10-8-17)20-11-19(14-24-15-20)18-5-3-2-4-6-18/h2-12,14-15H,13H2,1H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6111 kcal/mol

Physical Properties
Molecular Weight: 353.429 g/mol	logS: -4.46093	SlogP: 4.78752	Reactive groups: 0

Topological Properties
Globularity: 0.0238407	Sterimol/B1: 2.05474	Sterimol/B2: 3.61967	Sterimol/B3: 3.6261
Sterimol/B4: 8.8555	Sterimol/L: 20.2118

Surface and Volume Properties
Accessible surface: 649.451	Positive charged surface: 419.383	Negative charged surface: 213.855	Volume: 354.875
Hydrophobic surface: 550.084	Hydrophilic surface: 99.367

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.