MMsINC Database Search


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MMsINC code: MMs01554760

Type: Neutral
Formula: C₁₆H₂₂N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(=O)NC1CCCCC1)C

InChI:

InChI=1/C16H22N6O4/c1-20-13-12(14(24)21(2)16(20)26)22(9-17-13)8-11(23)19-15(25)18-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H2,18,19,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.6988 kcal/mol

Physical Properties
Molecular Weight: 362.39 g/mol	logS: -2.56057	SlogP: 0.9498	Reactive groups: 0

Topological Properties
Globularity: 0.058403	Sterimol/B1: 2.53601	Sterimol/B2: 3.90701	Sterimol/B3: 5.32424
Sterimol/B4: 6.16398	Sterimol/L: 18.4816

Surface and Volume Properties
Accessible surface: 616.993	Positive charged surface: 489.978	Negative charged surface: 127.015	Volume: 326.375
Hydrophobic surface: 441.241	Hydrophilic surface: 175.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.