MMsINC Database Search


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MMsINC code: MMs03106778

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C)c1ccccc1-c1cncnc1NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C22H22N4O2/c1-27-16-7-8-20-18(11-16)15(12-25-20)9-10-24-22-19(13-23-14-26-22)17-5-3-4-6-21(17)28-2/h3-8,11-14,25H,9-10H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5103 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.04187	SlogP: 4.29667	Reactive groups: 0

Topological Properties
Globularity: 0.150235	Sterimol/B1: 2.69575	Sterimol/B2: 4.51331	Sterimol/B3: 5.54674
Sterimol/B4: 7.39617	Sterimol/L: 16.2645

Surface and Volume Properties
Accessible surface: 661.821	Positive charged surface: 478.695	Negative charged surface: 177.175	Volume: 366.25
Hydrophobic surface: 535.009	Hydrophilic surface: 126.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.