MMsINC Database Search


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MMsINC code: MMs00165178

Type: Neutral
Formula: C₁₈H₂₀N₆O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H20N6O2/c1-2-26-18(25)23-10-8-22(9-11-23)16-15-12-21-24(17(15)20-13-19-16)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.008 kcal/mol

Physical Properties
Molecular Weight: 352.398 g/mol	logS: -3.91095	SlogP: 2.094	Reactive groups: 0

Topological Properties
Globularity: 0.049271	Sterimol/B1: 2.09211	Sterimol/B2: 2.81197	Sterimol/B3: 4.66322
Sterimol/B4: 7.26044	Sterimol/L: 19.6097

Surface and Volume Properties
Accessible surface: 611.82	Positive charged surface: 447.366	Negative charged surface: 160.934	Volume: 331
Hydrophobic surface: 478.739	Hydrophilic surface: 133.081

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.