MMsINC Database Search


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MMsINC code: MMs01582988

Type: Neutral
Formula: C₂₃H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)-c1[nH]nc(c1-c1[nH]c2c(n1)cccc2)-c1ccccc1

InChI:

InChI=1/C23H18N4O/c1-28-17-13-11-16(12-14-17)22-20(21(26-27-22)15-7-3-2-4-8-15)23-24-18-9-5-6-10-19(18)25-23/h2-14H,1H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.733 kcal/mol

Physical Properties
Molecular Weight: 366.424 g/mol	logS: -7.76702	SlogP: 5.2956	Reactive groups: 0

Topological Properties
Globularity: 0.0494604	Sterimol/B1: 2.51236	Sterimol/B2: 3.86373	Sterimol/B3: 5.78697
Sterimol/B4: 6.83372	Sterimol/L: 17.1826

Surface and Volume Properties
Accessible surface: 609.184	Positive charged surface: 370.709	Negative charged surface: 238.475	Volume: 356
Hydrophobic surface: 529.928	Hydrophilic surface: 79.256

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.