MMsINC Database Search


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MMsINC code: MMs00370887

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O(CC)c1ccc(N=Nc2[nH]c(c(n2)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C23H20N4O/c1-2-28-20-15-13-19(14-16-20)26-27-23-24-21(17-9-5-3-6-10-17)22(25-23)18-11-7-4-8-12-18/h3-16H,2H2,1H3,(H,24,25)/b27-26+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.112 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -7.65159	SlogP: 6.5578	Reactive groups: 0

Topological Properties
Globularity: 0.0181251	Sterimol/B1: 3.16254	Sterimol/B2: 3.18782	Sterimol/B3: 5.2836
Sterimol/B4: 6.61813	Sterimol/L: 19.7226

Surface and Volume Properties
Accessible surface: 685.401	Positive charged surface: 417.396	Negative charged surface: 268.004	Volume: 367.125
Hydrophobic surface: 603.866	Hydrophilic surface: 81.535

Pharmacophoric Properties
Hydrogen bond donors: 2	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.