MMsINC Database Search


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MMsINC code: MMs00410822

Type: Neutral
Formula: C₂₅H₂₂N₄

SMILES:

n1c(cc(nc1N\N=C(/C)\c1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22N4/c1-18-13-15-22(16-14-18)24-17-23(21-11-7-4-8-12-21)26-25(27-24)29-28-19(2)20-9-5-3-6-10-20/h3-17H,1-2H3,(H,26,27,29)/b28-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.141 kcal/mol

Physical Properties
Molecular Weight: 378.479 g/mol	logS: -8.08195	SlogP: 5.95512	Reactive groups: 0

Topological Properties
Globularity: 0.00298179	Sterimol/B1: 2.51211	Sterimol/B2: 2.51505	Sterimol/B3: 3.13665
Sterimol/B4: 10.5367	Sterimol/L: 19.6755

Surface and Volume Properties
Accessible surface: 698.201	Positive charged surface: 369.508	Negative charged surface: 318.072	Volume: 389.125
Hydrophobic surface: 634.859	Hydrophilic surface: 63.342

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: 1

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Ions/Tautomers related molecules: no related molecules available.