MMsINC Database Search


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MMsINC code: MMs00081375

Type: Neutral
Formula: C₂₁H₁₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(N3C(=O)c4c(cccc4)C3=O)ccc1)cccc2

InChI:

InChI=1/C21H12N2O3/c24-20-15-8-1-2-9-16(15)21(25)23(20)14-7-5-6-13(12-14)19-22-17-10-3-4-11-18(17)26-19/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8796 kcal/mol

Physical Properties
Molecular Weight: 340.338 g/mol	logS: -7.07426	SlogP: 4.2954	Reactive groups: 0

Topological Properties
Globularity: 2.59748e-07	Sterimol/B1: 2.09832	Sterimol/B2: 2.10203	Sterimol/B3: 3.61615
Sterimol/B4: 7.0804	Sterimol/L: 18.5616

Surface and Volume Properties
Accessible surface: 575.225	Positive charged surface: 295.789	Negative charged surface: 279.436	Volume: 310.125
Hydrophobic surface: 467.04	Hydrophilic surface: 108.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.