MMsINC Database Search


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MMsINC code: MMs00417114

Type: Neutral
Formula: C₁₇H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C1=NN(CC(=O)NC2CC2)C(=O)C=C1

InChI:

InChI=1/C17H19N3O4/c1-23-14-7-3-11(9-15(14)24-2)13-6-8-17(22)20(19-13)10-16(21)18-12-4-5-12/h3,6-9,12H,4-5,10H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.297 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -3.44343	SlogP: 1.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0490491	Sterimol/B1: 2.62755	Sterimol/B2: 4.13157	Sterimol/B3: 4.9302
Sterimol/B4: 7.07907	Sterimol/L: 17.8299

Surface and Volume Properties
Accessible surface: 616.241	Positive charged surface: 428.386	Negative charged surface: 187.854	Volume: 310.875
Hydrophobic surface: 454.485	Hydrophilic surface: 161.756

Pharmacophoric Properties
Hydrogen bond donors: 1	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.