MMsINC Database Search


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MMsINC code: MMs03532763

Type: Neutral
Formula: C₂₆H₂₀N₄

SMILES:

n1c2c(ccc1\C=C\c1cn(nc1-c1cccnc1)Cc1ccccc1)cccc2

InChI:

InChI=1/C26H20N4/c1-2-7-20(8-3-1)18-30-19-23(26(29-30)22-10-6-16-27-17-22)13-15-24-14-12-21-9-4-5-11-25(21)28-24/h1-17,19H,18H2/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.644 kcal/mol

Physical Properties
Molecular Weight: 388.474 g/mol	logS: -5.60861	SlogP: 5.9784	Reactive groups: 0

Topological Properties
Globularity: 0.0464918	Sterimol/B1: 2.46708	Sterimol/B2: 3.93139	Sterimol/B3: 5.48559
Sterimol/B4: 8.51867	Sterimol/L: 19.2737

Surface and Volume Properties
Accessible surface: 703.238	Positive charged surface: 407.116	Negative charged surface: 290.824	Volume: 395.125
Hydrophobic surface: 635.383	Hydrophilic surface: 67.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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.