MMsINC Database Search


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MMsINC code: MMs00436077

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)c1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C23H20N2O4/c1-27-20-12-11-17(13-21(20)28-2)22(26)24-14-15-7-9-16(10-8-15)23-25-18-5-3-4-6-19(18)29-23/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)=98.8998 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.71534	SlogP: 4.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0341898	Sterimol/B1: 2.20593	Sterimol/B2: 3.95436	Sterimol/B3: 3.95962
Sterimol/B4: 8.48911	Sterimol/L: 21.683

Surface and Volume Properties
Accessible surface: 703.865	Positive charged surface: 462.238	Negative charged surface: 241.627	Volume: 371.125
Hydrophobic surface: 599.684	Hydrophilic surface: 104.181

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.