MMsINC Database Search


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MMsINC code: MMs01956039

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(CC)c1cc(O)c(cc1)-c1nc(ncc1-c1ccc(OC)cc1)N

InChI:

InChI=1/C19H19N3O3/c1-3-25-14-8-9-15(17(23)10-14)18-16(11-21-19(20)22-18)12-4-6-13(24-2)7-5-12/h4-11,23H,3H2,1-2H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7003 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.49794	SlogP: 3.5057	Reactive groups: 0

Topological Properties
Globularity: 0.112647	Sterimol/B1: 2.57227	Sterimol/B2: 3.03052	Sterimol/B3: 4.15054
Sterimol/B4: 9.19334	Sterimol/L: 15.3145

Surface and Volume Properties
Accessible surface: 585.228	Positive charged surface: 423.622	Negative charged surface: 157.099	Volume: 322.125
Hydrophobic surface: 400.171	Hydrophilic surface: 185.057

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.