MMsINC Database Search


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MMsINC code: MMs00097613

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1n(c(\N=C\c2cccnc2)c(-c2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C22H18N4/c1-17-21(19-10-4-2-5-11-19)22(24-16-18-9-8-14-23-15-18)26(25-17)20-12-6-3-7-13-20/h2-16H,1H3/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.591 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -5.25642	SlogP: 4.99332	Reactive groups: 0

Topological Properties
Globularity: 0.10327	Sterimol/B1: 2.5836	Sterimol/B2: 2.7766	Sterimol/B3: 4.32974
Sterimol/B4: 10.6462	Sterimol/L: 14.3617

Surface and Volume Properties
Accessible surface: 605.029	Positive charged surface: 359.296	Negative charged surface: 245.734	Volume: 344.125
Hydrophobic surface: 575.298	Hydrophilic surface: 29.731

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.