MMsINC Database Search


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MMsINC code: MMs02898895

Type: Neutral
Formula: C₂₃H₁₈N₄O₂

SMILES:

O1c2c(cc(OC)cc2)/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccccc1

InChI:

InChI=1/C23H18N4O2/c1-28-16-11-12-21-17(13-16)20(14-22(29-21)15-7-3-2-4-8-15)26-27-23-24-18-9-5-6-10-19(18)25-23/h2-14H,1H3,(H2,24,25,27)/b26-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.512 kcal/mol

Physical Properties
Molecular Weight: 382.423 g/mol	logS: -7.23623	SlogP: 4.8212	Reactive groups: 0

Topological Properties
Globularity: 0.0052777	Sterimol/B1: 2.26073	Sterimol/B2: 2.4333	Sterimol/B3: 2.65226
Sterimol/B4: 13.4232	Sterimol/L: 17.7371

Surface and Volume Properties
Accessible surface: 671.465	Positive charged surface: 406.236	Negative charged surface: 265.228	Volume: 363.625
Hydrophobic surface: 573.705	Hydrophilic surface: 97.76

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.