MMsINC Database Search


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MMsINC code: MMs01779495

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

O(c1ccc(OC(C)C)cc1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.123 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -7.2569	SlogP: 5.5819	Reactive groups: 0

Topological Properties
Globularity: 0.0293878	Sterimol/B1: 2.60934	Sterimol/B2: 3.80707	Sterimol/B3: 6.60372
Sterimol/B4: 7.33916	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 639.618	Positive charged surface: 388.14	Negative charged surface: 241.319	Volume: 362.5
Hydrophobic surface: 536.57	Hydrophilic surface: 103.048

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.