MMsINC Database Search


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MMsINC code: MMs00700855

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1)cc(NC(=O)c1cc(OCCC)ccc1)cc2

InChI:

InChI=1/C23H20N2O3/c1-2-13-27-19-10-6-9-17(14-19)22(26)24-18-11-12-21-20(15-18)25-23(28-21)16-7-4-3-5-8-16/h3-12,14-15H,2,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.821 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2499	SlogP: 5.5359	Reactive groups: 0

Topological Properties
Globularity: 0.00890307	Sterimol/B1: 2.84117	Sterimol/B2: 3.08077	Sterimol/B3: 3.42303
Sterimol/B4: 7.44193	Sterimol/L: 22.4093

Surface and Volume Properties
Accessible surface: 683.995	Positive charged surface: 409.396	Negative charged surface: 274.6	Volume: 361.625
Hydrophobic surface: 579.309	Hydrophilic surface: 104.686

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.