MMsINC Database Search


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MMsINC code: MMs01838112

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O1CCCC1Cn1c2nc3c(nc2c(C(OC(C)C)=O)c1N)cccc3

InChI:

InChI=1/C19H22N4O3/c1-11(2)26-19(24)15-16-18(22-14-8-4-3-7-13(14)21-16)23(17(15)20)10-12-6-5-9-25-12/h3-4,7-8,11-12H,5-6,9-10,20H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2154 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.30972	SlogP: 3.1773	Reactive groups: 0

Topological Properties
Globularity: 0.0957931	Sterimol/B1: 2.83584	Sterimol/B2: 2.97537	Sterimol/B3: 4.9037
Sterimol/B4: 10.1809	Sterimol/L: 15.2037

Surface and Volume Properties
Accessible surface: 627.013	Positive charged surface: 429.533	Negative charged surface: 197.48	Volume: 339.375
Hydrophobic surface: 475.16	Hydrophilic surface: 151.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.