MMsINC Database Search


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MMsINC code: MMs02614468

Type: Neutral
Formula: C₂₇H₂₀N₄O

SMILES:

O(c1ccc(Nc2nc(nc(c2)-c2ccncc2)-c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C27H20N4O/c1-3-7-21(8-4-1)27-30-25(20-15-17-28-18-16-20)19-26(31-27)29-22-11-13-24(14-12-22)32-23-9-5-2-6-10-23/h1-19H,(H,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.023 kcal/mol

Physical Properties
Molecular Weight: 416.484 g/mol	logS: -7.82473	SlogP: 6.7415	Reactive groups: 0

Topological Properties
Globularity: 0.043796	Sterimol/B1: 3.21762	Sterimol/B2: 3.3537	Sterimol/B3: 4.82179
Sterimol/B4: 9.75751	Sterimol/L: 20.3006

Surface and Volume Properties
Accessible surface: 721.478	Positive charged surface: 419.796	Negative charged surface: 290.685	Volume: 410.25
Hydrophobic surface: 645.671	Hydrophilic surface: 75.807

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.