MMsINC Database Search


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MMsINC code: MMs00184165

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C)cc(NC(=O)c1cc(OCC)ccc1)cc2

InChI:

InChI=1/C23H20N2O3/c1-3-27-19-6-4-5-17(13-19)22(26)24-18-11-12-21-20(14-18)25-23(28-21)16-9-7-15(2)8-10-16/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5531 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.52205	SlogP: 5.45422	Reactive groups: 0

Topological Properties
Globularity: 0.00896497	Sterimol/B1: 2.28515	Sterimol/B2: 2.55236	Sterimol/B3: 3.4264
Sterimol/B4: 8.6262	Sterimol/L: 22.3717

Surface and Volume Properties
Accessible surface: 680.124	Positive charged surface: 409.297	Negative charged surface: 270.828	Volume: 361
Hydrophobic surface: 577.811	Hydrophilic surface: 102.313

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.