MMsINC Database Search


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MMsINC code: MMs01971186

Type: Neutral
Formula: C₂₂H₂₄N₈

SMILES:

n1c(cc(nc1N1CCN(CC1)c1ncnc2n(ncc12)Cc1ccccc1)C)C

InChI:

InChI=1/C22H24N8/c1-16-12-17(2)27-22(26-16)29-10-8-28(9-11-29)20-19-13-25-30(21(19)24-15-23-20)14-18-6-4-3-5-7-18/h3-7,12-13,15H,8-11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.064 kcal/mol

Physical Properties
Molecular Weight: 400.49 g/mol	logS: -5.23751	SlogP: 2.87444	Reactive groups: 0

Topological Properties
Globularity: 0.04857	Sterimol/B1: 3.53458	Sterimol/B2: 3.6305	Sterimol/B3: 4.69553
Sterimol/B4: 6.89744	Sterimol/L: 19.2778

Surface and Volume Properties
Accessible surface: 699.144	Positive charged surface: 511.485	Negative charged surface: 183.284	Volume: 389.375
Hydrophobic surface: 590.14	Hydrophilic surface: 109.004

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.