MMsINC Database Search


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MMsINC code: MMs00970768

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(C)c1cc(NC(=O)c2c3c(CN(C3=O)c3ccc(OC)cc3)ccc2)ccc1

InChI:

InChI=1/C23H20N2O4/c1-28-18-11-9-17(10-12-18)25-14-15-5-3-8-20(21(15)23(25)27)22(26)24-16-6-4-7-19(13-16)29-2/h3-13H,14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.967 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.44203	SlogP: 4.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0166369	Sterimol/B1: 2.90298	Sterimol/B2: 2.99444	Sterimol/B3: 3.70751
Sterimol/B4: 9.69865	Sterimol/L: 18.6501

Surface and Volume Properties
Accessible surface: 657.914	Positive charged surface: 441.59	Negative charged surface: 216.324	Volume: 365.875
Hydrophobic surface: 583.389	Hydrophilic surface: 74.525

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.