MMsINC Database Search


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MMsINC code: MMs01860095

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(C)c1cc(ccc1)-c1nc2nc3c(nc2n1CCCOC(C)C)cccc3

InChI:

InChI=1/C22H24N4O2/c1-15(2)28-13-7-12-26-21(16-8-6-9-17(14-16)27-3)25-20-22(26)24-19-11-5-4-10-18(19)23-20/h4-6,8-11,14-15H,7,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.948 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -7.20678	SlogP: 4.7366	Reactive groups: 0

Topological Properties
Globularity: 0.0349825	Sterimol/B1: 2.31019	Sterimol/B2: 2.53929	Sterimol/B3: 4.11331
Sterimol/B4: 14.1296	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 676.467	Positive charged surface: 461.453	Negative charged surface: 215.014	Volume: 372.875
Hydrophobic surface: 555.368	Hydrophilic surface: 121.099

Pharmacophoric Properties
Hydrogen bond donors: 0	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.