MMsINC Database Search


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MMsINC code: MMs00296289

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

N(/Nc1ccccc1)=C\1/C\C(=N\Nc2ccccc2)\c2c/1cccc2

InChI:

InChI=1/C21H18N4/c1-3-9-16(10-4-1)22-24-20-15-21(19-14-8-7-13-18(19)20)25-23-17-11-5-2-6-12-17/h1-14,22-23H,15H2/b24-20+,25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.908 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -5.2573	SlogP: 4.7227	Reactive groups: 0

Topological Properties
Globularity: 0.00199897	Sterimol/B1: 2.37592	Sterimol/B2: 2.38217	Sterimol/B3: 3.48816
Sterimol/B4: 9.12744	Sterimol/L: 18.5777

Surface and Volume Properties
Accessible surface: 622.192	Positive charged surface: 349.396	Negative charged surface: 272.796	Volume: 329.25
Hydrophobic surface: 574.127	Hydrophilic surface: 48.065

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.