MMsINC Database Search


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MMsINC code: MMs00888457

Type: Neutral
Formula: C₂₃H₁₇N₃O₄

SMILES:

O1c2c(N(CC(=O)Nc3ccc(cc3)-c3oc4c(n3)cc(cc4)C)C1=O)cccc2

InChI:

InChI=1/C23H17N3O4/c1-14-6-11-19-17(12-14)25-22(29-19)15-7-9-16(10-8-15)24-21(27)13-26-18-4-2-3-5-20(18)30-23(26)28/h2-12H,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.982 kcal/mol

Physical Properties
Molecular Weight: 399.406 g/mol	logS: -7.84239	SlogP: 4.76072	Reactive groups: 0

Topological Properties
Globularity: 0.0525133	Sterimol/B1: 3.91645	Sterimol/B2: 4.00773	Sterimol/B3: 5.00215
Sterimol/B4: 5.81834	Sterimol/L: 20.7504

Surface and Volume Properties
Accessible surface: 680.245	Positive charged surface: 384.782	Negative charged surface: 295.463	Volume: 365.875
Hydrophobic surface: 533.188	Hydrophilic surface: 147.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.