MMsINC Database Search


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MMsINC code: MMs01002458

Type: Neutral
Formula: C₂₀H₁₉N₅O₃

SMILES:

o1c2c(nc1-c1ccc(Nc3nc(OCC)nc(OCC)n3)cc1)cccc2

InChI:

InChI=1/C20H19N5O3/c1-3-26-19-23-18(24-20(25-19)27-4-2)21-14-11-9-13(10-12-14)17-22-15-7-5-6-8-16(15)28-17/h5-12H,3-4H2,1-2H3,(H,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9555 kcal/mol

Physical Properties
Molecular Weight: 377.404 g/mol	logS: -7.94659	SlogP: 4.2208	Reactive groups: 0

Topological Properties
Globularity: 0.016266	Sterimol/B1: 2.5597	Sterimol/B2: 3.34171	Sterimol/B3: 3.89313
Sterimol/B4: 7.64508	Sterimol/L: 21.4974

Surface and Volume Properties
Accessible surface: 686.845	Positive charged surface: 448.272	Negative charged surface: 238.574	Volume: 351.875
Hydrophobic surface: 500.646	Hydrophilic surface: 186.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.