MMsINC Database Search


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MMsINC code: MMs01821003

Type: Neutral
Formula: C₁₇H₂₆N₆O₄

SMILES:

O1CCN(CC1)c1nc2N(C)C(=O)N(CC(=O)N)C(=O)c2n1CCCCC

InChI:

InChI=1/C17H26N6O4/c1-3-4-5-6-22-13-14(19-16(22)21-7-9-27-10-8-21)20(2)17(26)23(15(13)25)11-12(18)24/h3-11H2,1-2H3,(H2,18,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2709 kcal/mol

Physical Properties
Molecular Weight: 378.433 g/mol	logS: -3.34694	SlogP: 0.6736	Reactive groups: 0

Topological Properties
Globularity: 0.0996071	Sterimol/B1: 2.17316	Sterimol/B2: 3.41382	Sterimol/B3: 3.86611
Sterimol/B4: 10.9689	Sterimol/L: 14.3881

Surface and Volume Properties
Accessible surface: 650.226	Positive charged surface: 523.286	Negative charged surface: 126.941	Volume: 353.375
Hydrophobic surface: 426.159	Hydrophilic surface: 224.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.