MMsINC Database Search


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MMsINC code: MMs01634607

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(Cc1ccccc1)c1cc(ccc1OC)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H20N4O2/c1-27-20-12-11-17(13-21(20)28-15-16-7-3-2-4-8-16)14-23-26-22-24-18-9-5-6-10-19(18)25-22/h2-14H,15H2,1H3,(H2,24,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.32 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.89701	SlogP: 4.8629	Reactive groups: 0

Topological Properties
Globularity: 0.0182421	Sterimol/B1: 2.14677	Sterimol/B2: 3.61359	Sterimol/B3: 3.62498
Sterimol/B4: 8.75105	Sterimol/L: 22.3919

Surface and Volume Properties
Accessible surface: 695.59	Positive charged surface: 448.073	Negative charged surface: 247.516	Volume: 365.125
Hydrophobic surface: 573.655	Hydrophilic surface: 121.935

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.