MMsINC Database Search


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MMsINC code: MMs00544384

Type: Neutral
Formula: C₁₇H₂₆N₆O₂

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC\N=C/1\N(CCCCC\1)C)C

InChI:

InChI=1/C17H26N6O2/c1-20-10-6-4-5-8-13(20)18-9-7-11-23-12-19-15-14(23)16(24)22(3)17(25)21(15)2/h12H,4-11H2,1-3H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8858 kcal/mol

Physical Properties
Molecular Weight: 346.435 g/mol	logS: -1.68752	SlogP: 2.0857	Reactive groups: 0

Topological Properties
Globularity: 0.0733048	Sterimol/B1: 2.60059	Sterimol/B2: 2.74103	Sterimol/B3: 5.05338
Sterimol/B4: 6.81247	Sterimol/L: 16.965

Surface and Volume Properties
Accessible surface: 618.056	Positive charged surface: 520.282	Negative charged surface: 97.7739	Volume: 338.75
Hydrophobic surface: 514.317	Hydrophilic surface: 103.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.