MMsINC Database Search


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MMsINC code: MMs03946724

Type: Neutral
Formula: C₂₄H₁₈N₄O

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C24H18N4O/c25-17-8-11-21-22(13-17)28-24(27-21)16-5-9-18(10-6-16)26-14-20-19-4-2-1-3-15(19)7-12-23(20)29/h1-14,29H,25H2,(H,27,28)/b26-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.956 kcal/mol

Physical Properties
Molecular Weight: 378.435 g/mol	logS: -7.65179	SlogP: 5.4215	Reactive groups: 0

Topological Properties
Globularity: 0.016454	Sterimol/B1: 2.13986	Sterimol/B2: 2.80662	Sterimol/B3: 3.63629
Sterimol/B4: 7.07629	Sterimol/L: 21.4877

Surface and Volume Properties
Accessible surface: 670.127	Positive charged surface: 387.401	Negative charged surface: 271.655	Volume: 367
Hydrophobic surface: 524.349	Hydrophilic surface: 145.778

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.