MMsINC Database Search


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MMsINC code: MMs02747883

Type: Neutral
Formula: C₂₂H₂₂N₆O₂

SMILES:

O(C)c1cc2c(nc(nc2NNc2ccccc2)NNc2ccccc2)cc1OC

InChI:

InChI=1/C22H22N6O2/c1-29-19-13-17-18(14-20(19)30-2)23-22(28-26-16-11-7-4-8-12-16)24-21(17)27-25-15-9-5-3-6-10-15/h3-14,25-26H,1-2H3,(H2,23,24,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.616 kcal/mol

Physical Properties
Molecular Weight: 402.458 g/mol	logS: -5.42026	SlogP: 4.525	Reactive groups: 0

Topological Properties
Globularity: 0.00389324	Sterimol/B1: 2.37453	Sterimol/B2: 2.38687	Sterimol/B3: 7.39098
Sterimol/B4: 9.36613	Sterimol/L: 18.2071

Surface and Volume Properties
Accessible surface: 704.978	Positive charged surface: 446.506	Negative charged surface: 252.936	Volume: 385.25
Hydrophobic surface: 601.093	Hydrophilic surface: 103.885

Pharmacophoric Properties
Hydrogen bond donors: 4	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.