MMsINC Database Search


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MMsINC code: MMs00738004

Type: Neutral
Formula: C₂₇H₂₀N₄

SMILES:

n1ccccc1/C(=N/N=C/c1c2c(cc3c1cccc3)cccc2)/Nc1ccccc1

InChI:

InChI=1/C27H20N4/c1-2-12-22(13-3-1)30-27(26-16-8-9-17-28-26)31-29-19-25-23-14-6-4-10-20(23)18-21-11-5-7-15-24(21)25/h1-19H,(H,30,31)/b29-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.806 kcal/mol

Physical Properties
Molecular Weight: 400.485 g/mol	logS: -8.10732	SlogP: 6.2808	Reactive groups: 0

Topological Properties
Globularity: 0.207284	Sterimol/B1: 2.63664	Sterimol/B2: 3.74364	Sterimol/B3: 5.53392
Sterimol/B4: 9.6788	Sterimol/L: 16.1309

Surface and Volume Properties
Accessible surface: 688.371	Positive charged surface: 394.122	Negative charged surface: 274.781	Volume: 399
Hydrophobic surface: 641.463	Hydrophilic surface: 46.908

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.