MMsINC Database Search


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MMsINC code: MMs01284407

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

o1nc(C)c(CN2C(=O)C(NC2=O)(C)c2ccc(cc2)C)c1C

InChI:

InChI=1/C17H19N3O3/c1-10-5-7-13(8-6-10)17(4)15(21)20(16(22)18-17)9-14-11(2)19-23-12(14)3/h5-8H,9H2,1-4H3,(H,18,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0504 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -3.64455	SlogP: 3.14496	Reactive groups: 0

Topological Properties
Globularity: 0.104577	Sterimol/B1: 2.67542	Sterimol/B2: 4.59913	Sterimol/B3: 4.73992
Sterimol/B4: 5.34865	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 538.784	Positive charged surface: 307.281	Negative charged surface: 231.502	Volume: 298.5
Hydrophobic surface: 426.346	Hydrophilic surface: 112.438

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.