MMsINC Database Search


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MMsINC code: MMs03183190

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

O=C1N(C(=Nc2c1cccc2)\C=C\c1c2c([nH]c1C)cccc2)c1ncccc1

InChI:

InChI=1/C24H18N4O/c1-16-17(18-8-2-4-10-20(18)26-16)13-14-23-27-21-11-5-3-9-19(21)24(29)28(23)22-12-6-7-15-25-22/h2-15,26H,1H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7973 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -5.83945	SlogP: 5.27512	Reactive groups: 0

Topological Properties
Globularity: 0.117127	Sterimol/B1: 2.33539	Sterimol/B2: 5.7498	Sterimol/B3: 6.64341
Sterimol/B4: 7.36103	Sterimol/L: 16.5945

Surface and Volume Properties
Accessible surface: 646.109	Positive charged surface: 365.959	Negative charged surface: 274.335	Volume: 367.5
Hydrophobic surface: 563.789	Hydrophilic surface: 82.32

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.