MMsINC Database Search


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MMsINC code: MMs01671644

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C23H18N2O4/c1-15-6-4-7-16(12-15)24-22(26)14-29-23(27)18-13-20(21-10-5-11-28-21)25-19-9-3-2-8-17(18)19/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.175 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.78813	SlogP: 4.59872	Reactive groups: 0

Topological Properties
Globularity: 0.0153145	Sterimol/B1: 2.41243	Sterimol/B2: 4.18306	Sterimol/B3: 5.91819
Sterimol/B4: 7.35715	Sterimol/L: 19.0699

Surface and Volume Properties
Accessible surface: 674.302	Positive charged surface: 376.627	Negative charged surface: 292.595	Volume: 364.625
Hydrophobic surface: 571.239	Hydrophilic surface: 103.063

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: 1

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Ions/Tautomers related molecules: no related molecules available.