MMsINC Database Search


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MMsINC code: MMs00824294

Type: Neutral
Formula: C₂₇H₁₉N₃O

SMILES:

Oc1ccc(N=Nc2c3c(ccc2)cccc3)cc1\C=N\c1c2c(ccc1)cccc2

InChI:

InChI=1/C27H19N3O/c31-27-16-15-22(29-30-26-14-6-10-20-8-2-4-12-24(20)26)17-21(27)18-28-25-13-5-9-19-7-1-3-11-23(19)25/h1-18,31H/b28-18+,30-29-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.191 kcal/mol

Physical Properties
Molecular Weight: 401.469 g/mol	logS: -8.59623	SlogP: 7.8646	Reactive groups: 0

Topological Properties
Globularity: 0.127142	Sterimol/B1: 3.10666	Sterimol/B2: 5.51567	Sterimol/B3: 5.90248
Sterimol/B4: 7.12923	Sterimol/L: 15.6797

Surface and Volume Properties
Accessible surface: 666.075	Positive charged surface: 347.081	Negative charged surface: 301.658	Volume: 390
Hydrophobic surface: 628.337	Hydrophilic surface: 37.738

Pharmacophoric Properties
Hydrogen bond donors: 1	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.