MMsINC Database Search


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MMsINC code: MMs01024852

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C23H22N2O4/c1-28-17-9-10-19-20(14-24-13-18-8-5-11-29-18)22(23(26)27)25(21(19)12-17)15-16-6-3-2-4-7-16/h2-12,24H,13-15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3488 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.76936	SlogP: 5.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0746857	Sterimol/B1: 2.23338	Sterimol/B2: 3.62128	Sterimol/B3: 3.82552
Sterimol/B4: 11.2647	Sterimol/L: 17.1059

Surface and Volume Properties
Accessible surface: 664.869	Positive charged surface: 407.12	Negative charged surface: 252.902	Volume: 376.375
Hydrophobic surface: 542.21	Hydrophilic surface: 122.659

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.