MMsINC Database Search


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MMsINC code: MMs01341916

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C17H19N3O4/c1-10-14(11(2)24-19-10)9-20-15(21)17(3,18-16(20)22)12-5-7-13(23-4)8-6-12/h5-8H,9H2,1-4H3,(H,18,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6621 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.22101	SlogP: 2.84514	Reactive groups: 0

Topological Properties
Globularity: 0.232771	Sterimol/B1: 2.51966	Sterimol/B2: 4.77768	Sterimol/B3: 5.42057
Sterimol/B4: 6.21213	Sterimol/L: 14.2521

Surface and Volume Properties
Accessible surface: 540.734	Positive charged surface: 335.861	Negative charged surface: 204.873	Volume: 305
Hydrophobic surface: 415.44	Hydrophilic surface: 125.294

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.