MMsINC Database Search


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MMsINC code: MMs00890163

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccccc1C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C22H18N4O/c1-27-21-11-5-2-8-16(21)20-13-18(15-7-6-12-23-14-15)25-22-24-17-9-3-4-10-19(17)26(20)22/h2-14,20H,1H3,(H,24,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4962 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.14504	SlogP: 4.5914	Reactive groups: 0

Topological Properties
Globularity: 0.149645	Sterimol/B1: 2.48037	Sterimol/B2: 2.54948	Sterimol/B3: 6.77255
Sterimol/B4: 9.73429	Sterimol/L: 15.1322

Surface and Volume Properties
Accessible surface: 591.519	Positive charged surface: 380.616	Negative charged surface: 210.903	Volume: 345
Hydrophobic surface: 517.492	Hydrophilic surface: 74.027

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.