MMsINC Database Search


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MMsINC code: MMs01300271

Type: Neutral
Formula: C₂₂H₁₈N₄

SMILES:

n1n(cc(\C=N\Cc2ccccc2)c1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H18N4/c1-3-8-18(9-4-1)14-24-16-20-17-26(21-11-5-2-6-12-21)25-22(20)19-10-7-13-23-15-19/h1-13,15-17H,14H2/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1952 kcal/mol

Physical Properties
Molecular Weight: 338.414 g/mol	logS: -4.54461	SlogP: 4.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0573055	Sterimol/B1: 2.28328	Sterimol/B2: 3.35044	Sterimol/B3: 5.49024
Sterimol/B4: 7.79668	Sterimol/L: 17.3791

Surface and Volume Properties
Accessible surface: 608.966	Positive charged surface: 367.817	Negative charged surface: 241.149	Volume: 345
Hydrophobic surface: 549.954	Hydrophilic surface: 59.012

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.