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MMsINC code: MMs00511714

Type: Neutral
Formula: C₂₃H₁₉N₃O₄

SMILES:

O(C(=O)Nc1cc2c(c3c(nc2-c2ccccc2)cc(NC(OC)=O)cc3)cc1)C

InChI:

InChI=1/C23H19N3O4/c1-29-22(27)24-15-8-10-17-18-11-9-16(25-23(28)30-2)13-20(18)26-21(19(17)12-15)14-6-4-3-5-7-14/h3-13H,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.406 kcal/mol

Physical Properties
Molecular Weight: 401.422 g/mol	logS: -6.8043	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0198119	Sterimol/B1: 2.3663	Sterimol/B2: 2.55598	Sterimol/B3: 3.16455
Sterimol/B4: 11.2318	Sterimol/L: 20.3313

Surface and Volume Properties
Accessible surface: 679.026	Positive charged surface: 441.27	Negative charged surface: 219.324	Volume: 370.25
Hydrophobic surface: 532.628	Hydrophilic surface: 146.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.