MMsINC Database Search


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MMsINC code: MMs00678025

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccc(NC(=O)COc3cccc(C)c3C)cc1)cccc2

InChI:

InChI=1/C23H20N2O3/c1-15-6-5-9-20(16(15)2)27-14-22(26)24-18-12-10-17(11-13-18)23-25-19-7-3-4-8-21(19)28-23/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)=113.728 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.38175	SlogP: 5.12914	Reactive groups: 0

Topological Properties
Globularity: 0.00930683	Sterimol/B1: 2.64906	Sterimol/B2: 2.76977	Sterimol/B3: 3.04167
Sterimol/B4: 6.46433	Sterimol/L: 22.534

Surface and Volume Properties
Accessible surface: 673.942	Positive charged surface: 398.564	Negative charged surface: 275.378	Volume: 362.375
Hydrophobic surface: 587.739	Hydrophilic surface: 86.203

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.