MMsINC Database Search


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MMsINC code: MMs02530244

Type: Neutral
Formula: C₂₄H₂₆N₈O₂

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C24H26N8O2/c33-21(29-10-14-31(15-11-29)23-25-6-2-7-26-23)19-4-1-5-20(18-19)22(34)30-12-16-32(17-13-30)24-27-8-3-9-28-24/h1-9,18H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.868 kcal/mol

Physical Properties
Molecular Weight: 458.526 g/mol	logS: -4.21554	SlogP: 1.1914	Reactive groups: 0

Topological Properties
Globularity: 0.0887528	Sterimol/B1: 2.097	Sterimol/B2: 2.40267	Sterimol/B3: 6.04365
Sterimol/B4: 10.9974	Sterimol/L: 16.8192

Surface and Volume Properties
Accessible surface: 746.881	Positive charged surface: 584.553	Negative charged surface: 162.328	Volume: 427
Hydrophobic surface: 616.929	Hydrophilic surface: 129.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules: no related molecules available.