MMsINC Database Search


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MMsINC code: MMs02211505

Type: Neutral
Formula: C₂₅H₂₀N₄O₂

SMILES:

O(C(=O)c1ccc(N=Nc2nc(nc(c2)-c2ccccc2)-c2ccccc2)cc1)CC

InChI:

InChI=1/C25H20N4O2/c1-2-31-25(30)20-13-15-21(16-14-20)28-29-23-17-22(18-9-5-3-6-10-18)26-24(27-23)19-11-7-4-8-12-19/h3-17H,2H2,1H3/b29-28+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5403 kcal/mol

Physical Properties
Molecular Weight: 408.461 g/mol	logS: -8.28158	SlogP: 6.4027	Reactive groups: 0

Topological Properties
Globularity: 0.0021675	Sterimol/B1: 2.37563	Sterimol/B2: 2.37611	Sterimol/B3: 5.57935
Sterimol/B4: 9.0227	Sterimol/L: 20.5561

Surface and Volume Properties
Accessible surface: 743.135	Positive charged surface: 404.123	Negative charged surface: 327.67	Volume: 399
Hydrophobic surface: 645.59	Hydrophilic surface: 97.545

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.