MMsINC Database Search


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MMsINC code: MMs00741394

Type: Tautomer
Formula: C₂₂H₁₈N₄

SMILES:

n12c3c(nc1NC(=CC2c1ccccc1C)c1cccnc1)cccc3

InChI:

InChI=1/C22H18N4/c1-15-7-2-3-9-17(15)21-13-19(16-8-6-12-23-14-16)25-22-24-18-10-4-5-11-20(18)26(21)22/h2-14,21H,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8553 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.56858	SlogP: 4.89122	Reactive groups: 0

Topological Properties
Globularity: 0.153593	Sterimol/B1: 2.05027	Sterimol/B2: 3.16868	Sterimol/B3: 6.72408
Sterimol/B4: 8.72155	Sterimol/L: 15.4416

Surface and Volume Properties
Accessible surface: 576.278	Positive charged surface: 342.141	Negative charged surface: 234.137	Volume: 334.25
Hydrophobic surface: 501.475	Hydrophilic surface: 74.803

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Parent related molecule:

MMs00741393
CHEMBRIDGE-ZINC02919239