MMsINC Database Search


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MMsINC code: MMs00506389

Type: Neutral
Formula: C₂₄H₂₂N₄

SMILES:

[nH]1cccc1\C=N\c1ccc(cc1C)-c1cc(C)c(\N=C\c2[nH]ccc2)cc1

InChI:

InChI=1/C24H22N4/c1-17-13-19(7-9-23(17)27-15-21-5-3-11-25-21)20-8-10-24(18(2)14-20)28-16-22-6-4-12-26-22/h3-16,25-26H,1-2H3/b27-15+,28-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6386 kcal/mol

Physical Properties
Molecular Weight: 366.468 g/mol	logS: -5.17396	SlogP: 6.12784	Reactive groups: 0

Topological Properties
Globularity: 0.0127817	Sterimol/B1: 2.28797	Sterimol/B2: 2.54376	Sterimol/B3: 3.22209
Sterimol/B4: 7.76754	Sterimol/L: 23.2758

Surface and Volume Properties
Accessible surface: 694.399	Positive charged surface: 388.073	Negative charged surface: 297.246	Volume: 376.875
Hydrophobic surface: 556.961	Hydrophilic surface: 137.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.