MMsINC Database Search


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MMsINC code: MMs00157823

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O(C)c1ccc(cc1)-c1nc(nc(c1)-c1ccccc1)-n1nc(cc1C)C

InChI:

InChI=1/C22H20N4O/c1-15-13-16(2)26(25-15)22-23-20(17-7-5-4-6-8-17)14-21(24-22)18-9-11-19(27-3)12-10-18/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.249 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.51091	SlogP: 4.62174	Reactive groups: 0

Topological Properties
Globularity: 0.0069341	Sterimol/B1: 1.969	Sterimol/B2: 2.51194	Sterimol/B3: 2.51276
Sterimol/B4: 13.3314	Sterimol/L: 16.5732

Surface and Volume Properties
Accessible surface: 638.152	Positive charged surface: 376.334	Negative charged surface: 250.997	Volume: 357.875
Hydrophobic surface: 575.279	Hydrophilic surface: 62.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.