MMsINC Database Search


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MMsINC code: MMs00191421

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC(C)C)ccc3)ccc1)cccc2

InChI:

InChI=1/C23H20N2O3/c1-15(2)27-19-10-6-7-16(14-19)22(26)24-18-9-5-8-17(13-18)23-25-20-11-3-4-12-21(20)28-23/h3-15H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.067 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.37534	SlogP: 5.5343	Reactive groups: 0

Topological Properties
Globularity: 0.0188697	Sterimol/B1: 2.3688	Sterimol/B2: 4.41479	Sterimol/B3: 5.18396
Sterimol/B4: 7.17665	Sterimol/L: 19.6736

Surface and Volume Properties
Accessible surface: 676.608	Positive charged surface: 396.115	Negative charged surface: 280.493	Volume: 361
Hydrophobic surface: 550.476	Hydrophilic surface: 126.132

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.