MMsINC Database Search


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MMsINC code: MMs01677563

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(N\N=C\c1cc(n(c1C)-c1ccccc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H20N4O/c1-15-12-17(16(2)26(15)18-8-4-3-5-9-18)13-24-25-22(27)20-14-23-21-11-7-6-10-19(20)21/h3-14,23H,1-2H3,(H,25,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.568 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.61592	SlogP: 4.33934	Reactive groups: 0

Topological Properties
Globularity: 0.0186575	Sterimol/B1: 2.72018	Sterimol/B2: 3.26722	Sterimol/B3: 3.57063
Sterimol/B4: 7.3781	Sterimol/L: 18.9247

Surface and Volume Properties
Accessible surface: 645.406	Positive charged surface: 369.84	Negative charged surface: 269.856	Volume: 356.125
Hydrophobic surface: 523.311	Hydrophilic surface: 122.095

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.